9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid

C17H21N3O3 — CID 68994981

IUPAC9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESCN(C)CCCn1c2c(c3cc(C(=O)O)ccc31)CCNC2=O
InChIInChI=1S/C17H21N3O3/c1-19(2)8-3-9-20-14-5-4-11(17(22)23)10-13(14)12-6-7-18-16(21)15(12)20/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPJJQLSIXZWEQPF-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.58
Rot. Bonds5

About 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid

9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 68994981) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid
PubChem CID68994981
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESCN(C)CCCn1c2c(c3cc(C(=O)O)ccc31)CCNC2=O
InChIInChI=1S/C17H21N3O3/c1-19(2)8-3-9-20-14-5-4-11(17(22)23)10-13(14)12-6-7-18-16(21)15(12)20/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPJJQLSIXZWEQPF-UHFFFAOYSA-N
XLogP1.58
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid?
The IUPAC name of 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid (CID 68994981) is 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid.
What is the SMILES notation for 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid?
The canonical SMILES for 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid is CN(C)CCCn1c2c(c3cc(C(=O)O)ccc31)CCNC2=O.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid?
The InChIKey is PJJQLSIXZWEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)8-3-9-20-14-5-4-11(17(22)23)10-13(14)12-6-7-18-16(21)15(12)20/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid?
9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 68994981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).