1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid

C27H28N2O2 — CID 53207172

IUPAC1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2/c1-20(16-17-21-10-4-2-5-11-21)28-18-24-23-14-8-9-15-25(23)29(26(24)27(30)31)19-22-12-6-3-7-13-22/h2-15,20,28H,16-19H2,1H3,(H,30,31)
InChIKeyDHPRVFVSTKUUQP-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.50
Rot. Bonds9

About 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid

1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207172) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
PubChem CID53207172
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2/c1-20(16-17-21-10-4-2-5-11-21)28-18-24-23-14-8-9-15-25(23)29(26(24)27(30)31)19-22-12-6-3-7-13-22/h2-15,20,28H,16-19H2,1H3,(H,30,31)
InChIKeyDHPRVFVSTKUUQP-UHFFFAOYSA-N
XLogP5.50
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.50
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-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207194
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
CID 161400733
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
CID 92668563
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207287
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211445

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid (CID 53207172) is 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid is CC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The InChIKey is DHPRVFVSTKUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20(16-17-21-10-4-2-5-11-21)28-18-24-23-14-8-9-15-25(23)29(26(24)27(30)31)19-22-12-6-3-7-13-22/h2-15,20,28H,16-19H2,1H3,(H,30,31).
What are the key properties of 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).