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

C21H22N2O3 — CID 84579345

IUPAC(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C21H22N2O3/c1-25-18-8-5-9-19(26-2)20(18)21(24)23-12-10-15-14-6-3-4-7-16(14)22-17(15)11-13-23/h3-9,22H,10-13H2,1-2H3
InChIKeyZQFWEUWWTHZNBD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.43
Rot. Bonds3

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

(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (PubChem CID 84579345) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
PubChem CID84579345
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C21H22N2O3/c1-25-18-8-5-9-19(26-2)20(18)21(24)23-12-10-15-14-6-3-4-7-16(14)22-17(15)11-13-23/h3-9,22H,10-13H2,1-2H3
InChIKeyZQFWEUWWTHZNBD-UHFFFAOYSA-N
XLogP3.43
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
2,6-dimethoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097327

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (CID 84579345) is (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is COc1cccc(OC)c1C(=O)N1CCc2[nH]c3ccccc3c2CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The InChIKey is ZQFWEUWWTHZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-18-8-5-9-19(26-2)20(18)21(24)23-12-10-15-14-6-3-4-7-16(14)22-17(15)11-13-23/h3-9,22H,10-13H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is sourced from PubChem (CID 84579345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).