3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid

C24H21ClN2O2 — CID 53207248

IUPAC3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O2/c25-19-12-10-18(11-13-19)16-27-22-9-5-4-8-20(22)21(23(27)24(28)29)15-26-14-17-6-2-1-3-7-17/h1-13,26H,14-16H2,(H,28,29)
InChIKeyBFMBTVPJCMYTMC-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.33
Rot. Bonds7

About 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid

3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207248) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID53207248
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O2/c25-19-12-10-18(11-13-19)16-27-22-9-5-4-8-20(22)21(23(27)24(28)29)15-26-14-17-6-2-1-3-7-17/h1-13,26H,14-16H2,(H,28,29)
InChIKeyBFMBTVPJCMYTMC-UHFFFAOYSA-N
XLogP5.33
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
CID 53207354
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
CID 98766532
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid (CID 53207248) is 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is BFMBTVPJCMYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-19-12-10-18(11-13-19)16-27-22-9-5-4-8-20(22)21(23(27)24(28)29)15-26-14-17-6-2-1-3-7-17/h1-13,26H,14-16H2,(H,28,29).
What are the key properties of 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 404.90 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).