2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide

C25H33N3O4 — CID 46251156

IUPAC2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOC(CCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C)OCC
InChIInChI=1S/C25H33N3O4/c1-4-31-21(32-5-2)14-15-26-24(29)19-16-28(17-10-6-7-11-17)25(30)23-22(19)18-12-8-9-13-20(18)27(23)3/h8-9,12-13,16-17,21H,4-7,10-11,14-15H2,1-3H3,(H,26,29)
InChIKeyQHZWWZGYECRKHX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.13
Rot. Bonds9

About 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide

2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide (PubChem CID 46251156) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
PubChem CID46251156
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOC(CCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C)OCC
InChIInChI=1S/C25H33N3O4/c1-4-31-21(32-5-2)14-15-26-24(29)19-16-28(17-10-6-7-11-17)25(30)23-22(19)18-12-8-9-13-20(18)27(23)3/h8-9,12-13,16-17,21H,4-7,10-11,14-15H2,1-3H3,(H,26,29)
InChIKeyQHZWWZGYECRKHX-UHFFFAOYSA-N
XLogP4.13
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide (CID 46251156) is 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide is CCOC(CCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C)OCC.
What is the InChIKey of 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The InChIKey is QHZWWZGYECRKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-31-21(32-5-2)14-15-26-24(29)19-16-28(17-10-6-7-11-17)25(30)23-22(19)18-12-8-9-13-20(18)27(23)3/h8-9,12-13,16-17,21H,4-7,10-11,14-15H2,1-3H3,(H,26,29).
What are the key properties of 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-(3,3-diethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 46251156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).