azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C17H24N2O3S — CID 9036686

IUPACazepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCCCCC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-13-11-15-12-14(7-8-16(15)19(13)23(2,21)22)17(20)18-9-5-3-4-6-10-18/h7-8,12-13H,3-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyFQVSNUSHYMBLIY-ZDUSSCGKSA-N
MW336.46 g/mol
LogP2.41
Rot. Bonds2

About azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 9036686) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
PubChem CID9036686
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameazepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCCCCC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-13-11-15-12-14(7-8-16(15)19(13)23(2,21)22)17(20)18-9-5-3-4-6-10-18/h7-8,12-13H,3-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyFQVSNUSHYMBLIY-ZDUSSCGKSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 129491377
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[(3R)-1-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 31006939
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 87029983
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46530769
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 125146457
(2S)-N'-(cyclohexanecarbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9327258
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42001064
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 9036686) is azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CCCCCC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is FQVSNUSHYMBLIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13-11-15-12-14(7-8-16(15)19(13)23(2,21)22)17(20)18-9-5-3-4-6-10-18/h7-8,12-13H,3-6,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 9036686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).