(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone

C20H20N2O — CID 84582659

IUPAC(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESCc1ccccc1C(=O)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H20N2O/c1-14-6-2-3-7-15(14)20(23)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h2-9,21H,10-13H2,1H3
InChIKeyJJALQRUYOOKCIQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.72
Rot. Bonds1

About (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone

(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (PubChem CID 84582659) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
PubChem CID84582659
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESCc1ccccc1C(=O)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H20N2O/c1-14-6-2-3-7-15(14)20(23)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h2-9,21H,10-13H2,1H3
InChIKeyJJALQRUYOOKCIQ-UHFFFAOYSA-N
XLogP3.72
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 53013280
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(2-methylphenyl)methanone
CID 112536709
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 141151589
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The IUPAC name of (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (CID 84582659) is (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is Cc1ccccc1C(=O)N1CCc2[nH]c3ccccc3c2CC1.
What is the InChIKey of (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The InChIKey is JJALQRUYOOKCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14-6-2-3-7-15(14)20(23)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h2-9,21H,10-13H2,1H3.
What are the key properties of (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is sourced from PubChem (CID 84582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).