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

C25H27N3O3 — CID 6621400

IUPACN-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)cc1
InChIInChI=1S/C25H27N3O3/c1-5-31-18-12-10-17(11-13-18)26-24(29)20-15-28(14-16(2)3)25(30)23-22(20)19-8-6-7-9-21(19)27(23)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,29)
InChIKeyANAQDWHDADHKLZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.80
Rot. Bonds6

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

N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide (PubChem CID 6621400) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide
PubChem CID6621400
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)cc1
InChIInChI=1S/C25H27N3O3/c1-5-31-18-12-10-17(11-13-18)26-24(29)20-15-28(14-16(2)3)25(30)23-22(20)19-8-6-7-9-21(19)27(23)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,29)
InChIKeyANAQDWHDADHKLZ-UHFFFAOYSA-N
XLogP4.80
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide (CID 6621400) is N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide is CCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide?
The InChIKey is ANAQDWHDADHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-5-31-18-12-10-17(11-13-18)26-24(29)20-15-28(14-16(2)3)25(30)23-22(20)19-8-6-7-9-21(19)27(23)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,29).
What are the key properties of N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide?
N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 6621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).