1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid

C21H24N2O2 — CID 53207032

IUPAC1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCCCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N2O2/c1-2-23-19-13-7-6-12-17(19)18(20(23)21(24)25)15-22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,22H,2,8,11,14-15H2,1H3,(H,24,25)
InChIKeyHJFDZMDAPCQLRI-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.08
Rot. Bonds8

About 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid

1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207032) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
PubChem CID53207032
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCCCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N2O2/c1-2-23-19-13-7-6-12-17(19)18(20(23)21(24)25)15-22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,22H,2,8,11,14-15H2,1H3,(H,24,25)
InChIKeyHJFDZMDAPCQLRI-UHFFFAOYSA-N
XLogP4.08
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.08
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-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
CID 53207172
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207369
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
CID 58763431
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid (CID 53207032) is 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid is CCn1c(C(=O)O)c(CNCCCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The InChIKey is HJFDZMDAPCQLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-23-19-13-7-6-12-17(19)18(20(23)21(24)25)15-22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,22H,2,8,11,14-15H2,1H3,(H,24,25).
What are the key properties of 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).