7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole

C16H24N2O2S — CID 120858029

IUPAC7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole
SMILESCS(=O)(=O)C1CCCCN(Cc2cccc3c2NCC3)C1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)15-7-2-3-10-18(12-15)11-14-6-4-5-13-8-9-17-16(13)14/h4-6,15,17H,2-3,7-12H2,1H3
InChIKeyIUHIAXADDYTCNG-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.05
Rot. Bonds3

About 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole

7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole (PubChem CID 120858029) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole
PubChem CID120858029
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole
SMILESCS(=O)(=O)C1CCCCN(Cc2cccc3c2NCC3)C1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)15-7-2-3-10-18(12-15)11-14-6-4-5-13-8-9-17-16(13)14/h4-6,15,17H,2-3,7-12H2,1H3
InChIKeyIUHIAXADDYTCNG-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole?
The IUPAC name of 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole (CID 120858029) is 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole is CS(=O)(=O)C1CCCCN(Cc2cccc3c2NCC3)C1.
What is the InChIKey of 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole?
The InChIKey is IUHIAXADDYTCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-21(19,20)15-7-2-3-10-18(12-15)11-14-6-4-5-13-8-9-17-16(13)14/h4-6,15,17H,2-3,7-12H2,1H3.
What are the key properties of 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole?
7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole has a molecular weight of 308.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylsulfonylazepan-1-yl)methyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 120858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).