4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

C22H23N3O2 — CID 15952934

IUPAC4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIInChI=1S/C22H23N3O2/c1-12(2)14-4-7-16(8-5-14)24-21(26)15-6-9-18-17(10-15)19-13(3)11-23-22(27)20(19)25-18/h4-10,12-13,25H,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyHMEVETSOKVZITQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.39
Rot. Bonds3

About 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (PubChem CID 15952934) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
PubChem CID15952934
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIInChI=1S/C22H23N3O2/c1-12(2)14-4-7-16(8-5-14)24-21(26)15-6-9-18-17(10-15)19-13(3)11-23-22(27)20(19)25-18/h4-10,12-13,25H,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyHMEVETSOKVZITQ-UHFFFAOYSA-N
XLogP4.39
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The IUPAC name of 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (CID 15952934) is 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.
What is the SMILES notation for 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The canonical SMILES for 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is CC(C)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1.
What is the InChIKey of 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The InChIKey is HMEVETSOKVZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-12(2)14-4-7-16(8-5-14)24-21(26)15-6-9-18-17(10-15)19-13(3)11-23-22(27)20(19)25-18/h4-10,12-13,25H,11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxo-N-(4-propan-2-ylphenyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 15952934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).