1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid

C25H24N2O2 — CID 53207194

IUPAC1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(20-12-6-3-7-13-20)26-16-22-21-14-8-9-15-23(21)27(24(22)25(28)29)17-19-10-4-2-5-11-19/h2-15,18,26H,16-17H2,1H3,(H,28,29)
InChIKeyKNAHXUHJIAFSBL-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.24
Rot. Bonds7

About 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid

1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207194) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
PubChem CID53207194
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(20-12-6-3-7-13-20)26-16-22-21-14-8-9-15-23(21)27(24(22)25(28)29)17-19-10-4-2-5-11-19/h2-15,18,26H,16-17H2,1H3,(H,28,29)
InChIKeyKNAHXUHJIAFSBL-UHFFFAOYSA-N
XLogP5.24
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.24
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

1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207287
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
CID 53207172
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
CID 161400733
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid (CID 53207194) is 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid is CC(NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is KNAHXUHJIAFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18(20-12-6-3-7-13-20)26-16-22-21-14-8-9-15-23(21)27(24(22)25(28)29)17-19-10-4-2-5-11-19/h2-15,18,26H,16-17H2,1H3,(H,28,29).
What are the key properties of 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).