2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

C22H23N3O3 — CID 53137800

IUPAC2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIInChI=1S/C22H23N3O3/c1-14(26)25-10-9-20-18(13-25)17-11-15(7-8-19(17)24-20)22(27)23-12-16-5-3-4-6-21(16)28-2/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,23,27)
InChIKeyHXDJPXMMZVQGRB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.01
Rot. Bonds4

About 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (PubChem CID 53137800) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
PubChem CID53137800
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIInChI=1S/C22H23N3O3/c1-14(26)25-10-9-20-18(13-25)17-11-15(7-8-19(17)24-20)22(27)23-12-16-5-3-4-6-21(16)28-2/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,23,27)
InChIKeyHXDJPXMMZVQGRB-UHFFFAOYSA-N
XLogP3.01
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109046451
2-acetyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
CID 53137814
5-[(2-methoxyphenyl)methylcarbamoyl]-1H-indazole-3-carboxylic acid
CID 154793828
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
N-[(2-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051991
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
5-(4-fluorobenzoyl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159019
2-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109084938
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (CID 53137800) is 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is COc1ccccc1CNC(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3.
What is the InChIKey of 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The InChIKey is HXDJPXMMZVQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(26)25-10-9-20-18(13-25)17-11-15(7-8-19(17)24-20)22(27)23-12-16-5-3-4-6-21(16)28-2/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,23,27).
What are the key properties of 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(2-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 53137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).