7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C21H22N2O3S — CID 7384634

IUPAC7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C21H22N2O3S/c1-14-11-15-5-2-3-7-19(15)23(14)27(25,26)18-12-16-6-4-10-22-20(24)9-8-17(13-18)21(16)22/h2-3,5,7,12-14H,4,6,8-11H2,1H3/t14-/m0/s1
InChIKeyYLURPIXWUBQYSH-AWEZNQCLSA-N
MW382.49 g/mol
LogP3.05
Rot. Bonds2

About 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 7384634) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID7384634
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C21H22N2O3S/c1-14-11-15-5-2-3-7-19(15)23(14)27(25,26)18-12-16-6-4-10-22-20(24)9-8-17(13-18)21(16)22/h2-3,5,7,12-14H,4,6,8-11H2,1H3/t14-/m0/s1
InChIKeyYLURPIXWUBQYSH-AWEZNQCLSA-N
XLogP3.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 52528131
6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526437
(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 154832079
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
2-fluoro-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]aniline
CID 82845026
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527092
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 7510411
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methyl-2,3-dihydroindole
CID 2552012
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 43109587
[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 60581739
7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 20961009
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695002

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 7384634) is 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is YLURPIXWUBQYSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-11-15-5-2-3-7-19(15)23(14)27(25,26)18-12-16-6-4-10-22-20(24)9-8-17(13-18)21(16)22/h2-3,5,7,12-14H,4,6,8-11H2,1H3/t14-/m0/s1.
What are the key properties of 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 7384634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).