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

C17H15ClN2O2 — CID 53207385

IUPAC3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CNCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22)
InChIKeyKQHQSBIPNKJMLP-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.81
Rot. Bonds5

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

3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 53207385) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
PubChem CID53207385
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CNCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22)
InChIKeyKQHQSBIPNKJMLP-UHFFFAOYSA-N
XLogP3.81
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756815
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 46459815
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid (CID 53207385) is 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CNCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is KQHQSBIPNKJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22).
What are the key properties of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53207385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).