9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C17H22N2O2 — CID 83946860

IUPAC9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c3c(n(CCCN)c12)CCCC3
InChIInChI=1S/C17H22N2O2/c1-11-9-12(17(20)21)10-14-13-5-2-3-6-15(13)19(16(11)14)8-4-7-18/h9-10H,2-8,18H2,1H3,(H,20,21)
InChIKeyKYWKCQARKPRXFA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.88
Rot. Bonds4

About 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 83946860) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID83946860
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c3c(n(CCCN)c12)CCCC3
InChIInChI=1S/C17H22N2O2/c1-11-9-12(17(20)21)10-14-13-5-2-3-6-15(13)19(16(11)14)8-4-7-18/h9-10H,2-8,18H2,1H3,(H,20,21)
InChIKeyKYWKCQARKPRXFA-UHFFFAOYSA-N
XLogP2.88
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-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

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 83946860) is 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is Cc1cc(C(=O)O)cc2c3c(n(CCCN)c12)CCCC3.
What is the InChIKey of 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is KYWKCQARKPRXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-9-12(17(20)21)10-14-13-5-2-3-6-15(13)19(16(11)14)8-4-7-18/h9-10H,2-8,18H2,1H3,(H,20,21).
What are the key properties of 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 83946860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).