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198480-56-7 | 1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, hydrochloride (1:1)
CAS No: 198480-56-7 Catalog No: AG002BJQ MDL No:MFCD20926427
Product Description
Catalog Number:
AG002BJQ
Chemical Name:
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, hydrochloride (1:1)
CAS Number:
198480-56-7
Molecular Formula:
C30H35ClN2O3
Molecular Weight:
507.0635
MDL Number:
MFCD20926427
IUPAC Name:
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;hydrochloride
InChI:
InChI=1S/C30H34N2O3.ClH/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H
InChI Key:
COOWZQXURKSOKE-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O.Cl
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.234g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
507.071g/mol
Monoisotopic Mass:
506.234g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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