9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide

C22H27N3O3 — CID 3236584

IUPAC9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C22H27N3O3/c1-14(2)12-25-13-17(21(26)23-11-15-7-6-10-28-15)19-16-8-4-5-9-18(16)24(3)20(19)22(25)27/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,23,26)
InChIKeyVIHNWMZSOCQWNX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.06
Rot. Bonds5

About 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide

9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide (PubChem CID 3236584) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
PubChem CID3236584
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C22H27N3O3/c1-14(2)12-25-13-17(21(26)23-11-15-7-6-10-28-15)19-16-8-4-5-9-18(16)24(3)20(19)22(25)27/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,23,26)
InChIKeyVIHNWMZSOCQWNX-UHFFFAOYSA-N
XLogP3.06
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide (CID 3236584) is 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide is CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The InChIKey is VIHNWMZSOCQWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)12-25-13-17(21(26)23-11-15-7-6-10-28-15)19-16-8-4-5-9-18(16)24(3)20(19)22(25)27/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,23,26).
What are the key properties of 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(2-methylpropyl)-1-oxo-N-(oxolan-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 3236584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).