N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C20H21N3O — CID 3852629

IUPACN-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C20H21N3O/c1-13-7-8-14(2)18(11-13)22-20(24)23-10-9-16-15-5-3-4-6-17(15)21-19(16)12-23/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyHFZCSRPBQNOYEP-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.37
Rot. Bonds1

About N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 3852629) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID3852629
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C20H21N3O/c1-13-7-8-14(2)18(11-13)22-20(24)23-10-9-16-15-5-3-4-6-17(15)21-19(16)12-23/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyHFZCSRPBQNOYEP-UHFFFAOYSA-N
XLogP4.37
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 3852629) is N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is HFZCSRPBQNOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-7-8-14(2)18(11-13)22-20(24)23-10-9-16-15-5-3-4-6-17(15)21-19(16)12-23/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 4.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 3852629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).