2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid

C23H18ClNO2 — CID 157427353

IUPAC2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C23H18ClNO2/c24-20-8-7-18(21(14-20)23(26)27)12-17-6-9-22-19(13-17)10-11-25(22)15-16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,26,27)
InChIKeyLDIHJDFEEGVANJ-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.63
Rot. Bonds5

About 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid

2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid (PubChem CID 157427353) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
PubChem CID157427353
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C23H18ClNO2/c24-20-8-7-18(21(14-20)23(26)27)12-17-6-9-22-19(13-17)10-11-25(22)15-16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,26,27)
InChIKeyLDIHJDFEEGVANJ-UHFFFAOYSA-N
XLogP5.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
CID 159373042
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
CID 161316029
2-[(6-chloroindol-1-yl)methyl]benzoic acid
CID 43473250
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
5-cyclopropyl-2-[[1-(cyclopropylmethyl)indol-5-yl]methyl]benzoic acid
CID 159831646

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid (CID 157427353) is 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid?
The InChIKey is LDIHJDFEEGVANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2/c24-20-8-7-18(21(14-20)23(26)27)12-17-6-9-22-19(13-17)10-11-25(22)15-16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,26,27).
What are the key properties of 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid?
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid has a molecular weight of 375.86 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid is sourced from PubChem (CID 157427353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).