[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone

C20H22N2O — CID 58159615

IUPAC[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C(=O)c3ccccc3)CCC[C@H]1N2
InChIInChI=1S/C20H22N2O/c1-14-9-10-19-16(12-14)17-13-22(11-5-8-18(17)21-19)20(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17-18,21H,5,8,11,13H2,1H3/t17-,18+/m0/s1
InChIKeyDLLUWSLMBAKVIK-ZWKOTPCHSA-N
MW306.41 g/mol
LogP3.81
Rot. Bonds1

About [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone

[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone (PubChem CID 58159615) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone
PubChem CID58159615
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C(=O)c3ccccc3)CCC[C@H]1N2
InChIInChI=1S/C20H22N2O/c1-14-9-10-19-16(12-14)17-13-22(11-5-8-18(17)21-19)20(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17-18,21H,5,8,11,13H2,1H3/t17-,18+/m0/s1
InChIKeyDLLUWSLMBAKVIK-ZWKOTPCHSA-N
XLogP3.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl)-phenylmethanone
CID 76689500
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620
[3-[(R)-hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-phenylmethanone
CID 146542038
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
1-benzoylpiperidine-3-carbonyl chloride
CID 15718173
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527

Frequently Asked Questions

What is the IUPAC name of [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone (CID 58159615) is [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone is Cc1ccc2c(c1)[C@@H]1CN(C(=O)c3ccccc3)CCC[C@H]1N2.
What is the InChIKey of [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone?
The InChIKey is DLLUWSLMBAKVIK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N2O/c1-14-9-10-19-16(12-14)17-13-22(11-5-8-18(17)21-19)20(23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17-18,21H,5,8,11,13H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone?
[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone has a molecular weight of 306.41 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 58159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).