N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide

C20H21N3O2 — CID 23113593

IUPACN-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C20H21N3O2/c1-25-15-10-8-14(9-11-15)21-20(24)23-12-4-6-17-16-5-2-3-7-18(16)22-19(17)13-23/h2-3,5,7-11,22H,4,6,12-13H2,1H3,(H,21,24)
InChIKeyBAAAPADTHBAMGC-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.16
Rot. Bonds2

About N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide

N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide (PubChem CID 23113593) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
PubChem CID23113593
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C20H21N3O2/c1-25-15-10-8-14(9-11-15)21-20(24)23-12-4-6-17-16-5-2-3-7-18(16)22-19(17)13-23/h2-3,5,7-11,22H,4,6,12-13H2,1H3,(H,21,24)
InChIKeyBAAAPADTHBAMGC-UHFFFAOYSA-N
XLogP4.16
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113540
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
2-(4-methoxyphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46603187
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 6724386
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
N-naphthalen-2-yl-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxamide
CID 19006871
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
N-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 53145266
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide (CID 23113593) is N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide is COc1ccc(NC(=O)N2CCCc3c([nH]c4ccccc34)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?
The InChIKey is BAAAPADTHBAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-25-15-10-8-14(9-11-15)21-20(24)23-12-4-6-17-16-5-2-3-7-18(16)22-19(17)13-23/h2-3,5,7-11,22H,4,6,12-13H2,1H3,(H,21,24).
What are the key properties of N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 23113593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).