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

C21H23N3O — CID 45106307

IUPAC1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H23N3O/c1-3-19-20-17(16-9-4-5-10-18(16)23-20)11-12-24(19)21(25)22-15-8-6-7-14(2)13-15/h4-10,13,19,23H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyNGTIBTNZQYXUHD-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.02
Rot. Bonds2

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

1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 45106307) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID45106307
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H23N3O/c1-3-19-20-17(16-9-4-5-10-18(16)23-20)11-12-24(19)21(25)22-15-8-6-7-14(2)13-15/h4-10,13,19,23H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyNGTIBTNZQYXUHD-UHFFFAOYSA-N
XLogP5.02
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.02
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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Related Compounds

(1R)-N-(3-methylphenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734660
(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92901542
N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 3787826
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 44533104
(1S)-1-ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703590
N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 3754157
N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
CID 3868636
(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
CID 54369884
methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759104
(1R)-N-(3-chlorophenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734670
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 45106307) is 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is NGTIBTNZQYXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-19-20-17(16-9-4-5-10-18(16)23-20)11-12-24(19)21(25)22-15-8-6-7-14(2)13-15/h4-10,13,19,23H,3,11-12H2,1-2H3,(H,22,25).
What are the key properties of 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 45106307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).