N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

C26H29N3O4 — CID 22427379

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)cc1OCC
InChIInChI=1S/C26H29N3O4/c1-5-32-21-12-11-17(15-22(21)33-6-2)13-14-27-25(30)19-16-28(3)26(31)24-23(19)18-9-7-8-10-20(18)29(24)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyJBGYMDCVTWMXKP-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.80
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (PubChem CID 22427379) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
PubChem CID22427379
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)cc1OCC
InChIInChI=1S/C26H29N3O4/c1-5-32-21-12-11-17(15-22(21)33-6-2)13-14-27-25(30)19-16-28(3)26(31)24-23(19)18-9-7-8-10-20(18)29(24)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyJBGYMDCVTWMXKP-UHFFFAOYSA-N
XLogP3.80
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592921
N-[2-(3,4-diethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 33239228
N-[2-(3,4-diethoxyphenyl)ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577690
2-cyclopentyl-N-(3-ethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15993616
2-chloro-N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 9474002
N-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethoxybenzamide
CID 9474056
N-[2-(3,4-diethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54740507
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 70789735
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-benzyl-N,2,9-trimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 126458147

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (CID 22427379) is N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is CCOc1ccc(CCNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The InChIKey is JBGYMDCVTWMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-32-21-12-11-17(15-22(21)33-6-2)13-14-27-25(30)19-16-28(3)26(31)24-23(19)18-9-7-8-10-20(18)29(24)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 22427379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).