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114030-44-3 | Pyrano[3,4-b]indole-1-acetic acid, 1-ethyl-1,3,4,9-tetrahydro-4-(phenylmethyl)-, (1S,4R)-
CAS No: 114030-44-3 Catalog No: AG000ACR MDL No:
Product Description
Catalog Number:
AG000ACR
Chemical Name:
Pyrano[3,4-b]indole-1-acetic acid, 1-ethyl-1,3,4,9-tetrahydro-4-(phenylmethyl)-, (1S,4R)-
CAS Number:
114030-44-3
Molecular Formula:
C22H23NO3
Molecular Weight:
349.4229
IUPAC Name:
2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
InChI:
InChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)/t16-,22-/m0/s1
InChI Key:
BUUODSZYUAZDIF-AOMKIAJQSA-N
SMILES:
CC[C@]1(OC[C@@H](c2c1[nH]c1c2cccc1)Cc1ccccc1)CC(=O)O
UNII:
5285077I2I
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
349.168g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.43g/mol
Monoisotopic Mass:
349.168g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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