2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone

C23H26N2O — CID 129409350

IUPAC2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
SMILESCn1cc(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C23H26N2O/c1-24-16-20(21-12-5-6-13-22(21)24)15-23(26)25-14-8-7-11-19(17-25)18-9-3-2-4-10-18/h2-6,9-10,12-13,16,19H,7-8,11,14-15,17H2,1H3/t19-/m1/s1
InChIKeyOBPFWJLFJUMCMN-LJQANCHMSA-N
MW346.47 g/mol
LogP4.52
Rot. Bonds3

About 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone

2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone (PubChem CID 129409350) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
PubChem CID129409350
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
SMILESCn1cc(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C23H26N2O/c1-24-16-20(21-12-5-6-13-22(21)24)15-23(26)25-14-8-7-11-19(17-25)18-9-3-2-4-10-18/h2-6,9-10,12-13,16,19H,7-8,11,14-15,17H2,1H3/t19-/m1/s1
InChIKeyOBPFWJLFJUMCMN-LJQANCHMSA-N
XLogP4.52
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone with MolForge

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Related Compounds

3-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124697845
2-(1-methylindol-3-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 70783175
1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252996
1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 3634563
1-methyl-3-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]indole
CID 162743380
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
2-(2-hydroxyphenyl)-1-(3-phenylpiperidin-1-yl)ethanone
CID 141126673
1-[1-[2-(1-methylindol-3-yl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153975
2-(1-methylindol-3-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethanone
CID 124817497
(1S,5R)-7-[2-(1-methylindol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155500073
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone?
The IUPAC name of 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone (CID 129409350) is 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone is Cn1cc(CC(=O)N2CCCC[C@@H](c3ccccc3)C2)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone?
The InChIKey is OBPFWJLFJUMCMN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O/c1-24-16-20(21-12-5-6-13-22(21)24)15-23(26)25-14-8-7-11-19(17-25)18-9-3-2-4-10-18/h2-6,9-10,12-13,16,19H,7-8,11,14-15,17H2,1H3/t19-/m1/s1.
What are the key properties of 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone?
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone is sourced from PubChem (CID 129409350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).