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66611-27-6 | Butanedioic acid, compd. with5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (1:2)OTHER CA INDEX NAMES:1H-Indole, 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-, butanedioate(2:1)
CAS No: 66611-27-6 Catalog No: AG01CCGA MDL No:
Product Description
Catalog Number:
AG01CCGA
Chemical Name:
Butanedioic acid, compd. with5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (1:2)OTHER CA INDEX NAMES:1H-Indole, 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-, butanedioate(2:1)
CAS Number:
66611-27-6
Molecular Formula:
C32H38N4O6
Molecular Weight:
574.6673
IUPAC Name:
butanedioic acid;5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
InChI:
InChI=1S/2C14H16N2O.C4H6O4/c2*1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10;5-3(6)1-2-4(7)8/h2*2-4,8-9,15-16H,5-7H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChI Key:
BNYJLRQAWCQJOM-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)O.COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1.COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.279g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
574.678g/mol
Monoisotopic Mass:
574.279g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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