1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone

C17H22N2O — CID 31849728

IUPAC1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O/c1-13-15(14-8-4-5-9-16(14)18-13)12-17(20)19-10-6-2-3-7-11-19/h4-5,8-9,18H,2-3,6-7,10-12H2,1H3
InChIKeyWTMYJMAOTXVLPW-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.42
Rot. Bonds2

About 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone

1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 31849728) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID31849728
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O/c1-13-15(14-8-4-5-9-16(14)18-13)12-17(20)19-10-6-2-3-7-11-19/h4-5,8-9,18H,2-3,6-7,10-12H2,1H3
InChIKeyWTMYJMAOTXVLPW-UHFFFAOYSA-N
XLogP3.42
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.42
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

1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 113211353

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone (CID 31849728) is 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is WTMYJMAOTXVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13-15(14-8-4-5-9-16(14)18-13)12-17(20)19-10-6-2-3-7-11-19/h4-5,8-9,18H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 270.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 31849728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).