(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone

C21H20N2O2 — CID 132990275

IUPAC(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone
SMILESCOc1ccc(C(=O)C2=Cc3[nH]c4ccccc4c3CCN2C)cc1
InChIInChI=1S/C21H20N2O2/c1-23-12-11-17-16-5-3-4-6-18(16)22-19(17)13-20(23)21(24)14-7-9-15(25-2)10-8-14/h3-10,13,22H,11-12H2,1-2H3
InChIKeySHFAJLIUVZNHNS-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.89
Rot. Bonds3

About (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone

(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone (PubChem CID 132990275) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone
PubChem CID132990275
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone
SMILESCOc1ccc(C(=O)C2=Cc3[nH]c4ccccc4c3CCN2C)cc1
InChIInChI=1S/C21H20N2O2/c1-23-12-11-17-16-5-3-4-6-18(16)22-19(17)13-20(23)21(24)14-7-9-15(25-2)10-8-14/h3-10,13,22H,11-12H2,1-2H3
InChIKeySHFAJLIUVZNHNS-UHFFFAOYSA-N
XLogP3.89
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1240692
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4-(4-methoxybenzoyl)-1H-quinazolin-2-one
CID 134117292
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
CID 3868636
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
[2-(2-hydroxyethyl)-1H-indol-3-yl]-(4-methoxyphenyl)methanone
CID 56617388
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone (CID 132990275) is (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone is COc1ccc(C(=O)C2=Cc3[nH]c4ccccc4c3CCN2C)cc1.
What is the InChIKey of (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone?
The InChIKey is SHFAJLIUVZNHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-23-12-11-17-16-5-3-4-6-18(16)22-19(17)13-20(23)21(24)14-7-9-15(25-2)10-8-14/h3-10,13,22H,11-12H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone?
(4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(3-methyl-2,6-dihydro-1H-azepino[4,5-b]indol-4-yl)methanone is sourced from PubChem (CID 132990275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).