2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid

C19H26N2O2 — CID 83964793

IUPAC2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid
SMILESCc1ccc2c3c(n(CCC(C)C)c2c1C(=O)O)CCN(C)C3
InChIInChI=1S/C19H26N2O2/c1-12(2)7-10-21-16-8-9-20(4)11-15(16)14-6-5-13(3)17(18(14)21)19(22)23/h5-6,12H,7-11H2,1-4H3,(H,22,23)
InChIKeySGIWMLGLOICBPY-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.68
Rot. Bonds4

About 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid

2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid (PubChem CID 83964793) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid
PubChem CID83964793
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid
SMILESCc1ccc2c3c(n(CCC(C)C)c2c1C(=O)O)CCN(C)C3
InChIInChI=1S/C19H26N2O2/c1-12(2)7-10-21-16-8-9-20(4)11-15(16)14-6-5-13(3)17(18(14)21)19(22)23/h5-6,12H,7-11H2,1-4H3,(H,22,23)
InChIKeySGIWMLGLOICBPY-UHFFFAOYSA-N
XLogP3.68
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-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 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid?
The IUPAC name of 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid (CID 83964793) is 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid.
What is the SMILES notation for 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid?
The canonical SMILES for 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid is Cc1ccc2c3c(n(CCC(C)C)c2c1C(=O)O)CCN(C)C3.
What is the InChIKey of 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid?
The InChIKey is SGIWMLGLOICBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12(2)7-10-21-16-8-9-20(4)11-15(16)14-6-5-13(3)17(18(14)21)19(22)23/h5-6,12H,7-11H2,1-4H3,(H,22,23).
What are the key properties of 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid?
2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid is sourced from PubChem (CID 83964793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).