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

C21H23N3O — CID 162659329

IUPACN-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C21H23N3O/c1-3-15-9-8-14(2)19(12-15)23-21(25)24-11-10-17-16-6-4-5-7-18(16)22-20(17)13-24/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyARXMBUCIAWVXSO-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.63
Rot. Bonds2

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

N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 162659329) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID162659329
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C21H23N3O/c1-3-15-9-8-14(2)19(12-15)23-21(25)24-11-10-17-16-6-4-5-7-18(16)22-20(17)13-24/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyARXMBUCIAWVXSO-UHFFFAOYSA-N
XLogP4.63
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.63
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-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 162659329) is N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1.
What is the InChIKey of N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ARXMBUCIAWVXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-15-9-8-14(2)19(12-15)23-21(25)24-11-10-17-16-6-4-5-7-18(16)22-20(17)13-24/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 162659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).