1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid

C16H22N2O2 — CID 83963356

IUPAC1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
SMILESCCc1cn(CCCN)c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C16H22N2O2/c1-4-12-9-18(7-5-6-17)15-10(2)8-13(16(19)20)11(3)14(12)15/h8-9H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyONPSMEGKVWLYJO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.87
Rot. Bonds5

About 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid

1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid (PubChem CID 83963356) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
PubChem CID83963356
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
SMILESCCc1cn(CCCN)c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C16H22N2O2/c1-4-12-9-18(7-5-6-17)15-10(2)8-13(16(19)20)11(3)14(12)15/h8-9H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyONPSMEGKVWLYJO-UHFFFAOYSA-N
XLogP2.87
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83963375
3-butyl-1,4,7-trimethylindole-5-carboxylic acid
CID 83946898
3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83946883
3-[1-(3-aminopropyl)-4,7-dimethylindol-3-yl]propan-1-ol
CID 83944932
3-(4,7-dimethyl-3-propylindol-1-yl)propan-1-amine
CID 83948548
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
CID 83945550
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1-butyl-4,7-dimethylindole-5-carboxylic acid
CID 83946924
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
CID 83945721
3-(3-ethyl-5,6-dimethylindol-1-yl)propan-1-amine
CID 83948289
2-[1-(3-aminopropyl)-5,6-dimethylindol-3-yl]acetic acid
CID 83944371

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid (CID 83963356) is 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid is CCc1cn(CCCN)c2c(C)cc(C(=O)O)c(C)c12.
What is the InChIKey of 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid?
The InChIKey is ONPSMEGKVWLYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-12-9-18(7-5-6-17)15-10(2)8-13(16(19)20)11(3)14(12)15/h8-9H,4-7,17H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid?
1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83963356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).