3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole

C17H16N2O3S — CID 90624435

IUPAC3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1Cc2ccccc2N1S(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-12-10-13-6-2-4-8-16(13)19(12)23(20,21)11-15-14-7-3-5-9-17(14)22-18-15/h2-9,12H,10-11H2,1H3
InChIKeyROFHSOTVUKIBDG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.11
Rot. Bonds3

About 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole

3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole (PubChem CID 90624435) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
PubChem CID90624435
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1Cc2ccccc2N1S(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-12-10-13-6-2-4-8-16(13)19(12)23(20,21)11-15-14-7-3-5-9-17(14)22-18-15/h2-9,12H,10-11H2,1H3
InChIKeyROFHSOTVUKIBDG-UHFFFAOYSA-N
XLogP3.11
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984292
4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
CID 41037225
(2S)-2-methyl-1-[[(2R)-oxan-2-yl]methylsulfonyl]-2,3-dihydroindole
CID 124721230
3-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 72719868
3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
CID 120876240
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 129328510
2-methyl-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindole
CID 6212461
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 47015846
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
1-(2,6-dichlorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 42994759
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole (CID 90624435) is 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole is CC1Cc2ccccc2N1S(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is ROFHSOTVUKIBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12-10-13-6-2-4-8-16(13)19(12)23(20,21)11-15-14-7-3-5-9-17(14)22-18-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole?
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 328.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 90624435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).