4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid

C29H22ClNO3 — CID 18373346

IUPAC4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(O)c1
InChIInChI=1S/C29H22ClNO3/c30-24-13-14-25-23(15-21-11-12-22(29(33)34)16-27(21)32)18-31(26(25)17-24)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16-18,28,32H,15H2,(H,33,34)
InChIKeyRLOSBTHGJMJISC-UHFFFAOYSA-N
MW467.95 g/mol
LogP6.93
Rot. Bonds6

About 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid

4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid (PubChem CID 18373346) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
PubChem CID18373346
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(O)c1
InChIInChI=1S/C29H22ClNO3/c30-24-13-14-25-23(15-21-11-12-22(29(33)34)16-27(21)32)18-31(26(25)17-24)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16-18,28,32H,15H2,(H,33,34)
InChIKeyRLOSBTHGJMJISC-UHFFFAOYSA-N
XLogP6.93
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-((1-benzhydryl-6-chloro-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
CID 9848070
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
6-chloro-5-(2'-hydroxybiphenyl-4-yl)-1H-indole-3-carboxylic acid
CID 71765955
4-(1-Benzhydryl-5-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359651
4-Chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
CID 164616515
3-[[6-(3-Hydroxyphenyl)indol-1-yl]methyl]benzoic acid
CID 53345499
4-(6-Chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437473
4-{(Z)-2-[6-Chloro-1-(4-Fluorobenzyl)-1h-Indol-3-Yl]-1-Cyanoethenyl}benzoic Acid
CID 91936956
4-(1-Benzhydryl-4-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359392
4-(1-Benzhydryl-7-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359397
4-{[1-(Diphenylmethyl)-1H-indol-3-yl]methyl}-3-methoxybenzoic acid
CID 44359399

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid (CID 18373346) is 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid is O=C(O)c1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(O)c1.
What is the InChIKey of 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid?
The InChIKey is RLOSBTHGJMJISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO3/c30-24-13-14-25-23(15-21-11-12-22(29(33)34)16-27(21)32)18-31(26(25)17-24)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16-18,28,32H,15H2,(H,33,34).
What are the key properties of 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid?
4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid has a molecular weight of 467.95 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 18373346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).