1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid

C21H24N2O2 — CID 53207039

IUPAC1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-12-22-13-18-17-6-4-5-7-19(17)23(20(18)21(24)25)14-16-10-8-15(2)9-11-16/h4-11,22H,3,12-14H2,1-2H3,(H,24,25)
InChIKeyBHZDAJONIDERAR-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.20
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid

1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (PubChem CID 53207039) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
PubChem CID53207039
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-12-22-13-18-17-6-4-5-7-19(17)23(20(18)21(24)25)14-16-10-8-15(2)9-11-16/h4-11,22H,3,12-14H2,1-2H3,(H,24,25)
InChIKeyBHZDAJONIDERAR-UHFFFAOYSA-N
XLogP4.20
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207169
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (CID 53207039) is 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid is CCCNCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The InChIKey is BHZDAJONIDERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-12-22-13-18-17-6-4-5-7-19(17)23(20(18)21(24)25)14-16-10-8-15(2)9-11-16/h4-11,22H,3,12-14H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid is sourced from PubChem (CID 53207039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).