3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole

C26H34BrFN2O4S2 — CID 170383779

IUPAC3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole
SMILESCC(C)(C)c1cc(F)cc2c1N(S(C)(=O)=O)CC2CC(C)(C)c1cc(Br)cc2c1N(S(C)(=O)=O)CC2
InChIInChI=1S/C26H34BrFN2O4S2/c1-25(2,3)21-13-19(28)12-20-17(15-30(24(20)21)36(7,33)34)14-26(4,5)22-11-18(27)10-16-8-9-29(23(16)22)35(6,31)32/h10-13,17H,8-9,14-15H2,1-7H3
InChIKeyXMGVRILTIHQOPZ-UHFFFAOYSA-N
MW601.60 g/mol
LogP5.44
Rot. Bonds5

About 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole

3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole (PubChem CID 170383779) has the molecular formula C26H34BrFN2O4S2 and a molecular weight of 601.60 g/mol. Its IUPAC name is 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole
PubChem CID170383779
Molecular FormulaC26H34BrFN2O4S2
Molecular Weight601.60 g/mol
Exact Mass600.11
IUPAC Name3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole
SMILESCC(C)(C)c1cc(F)cc2c1N(S(C)(=O)=O)CC2CC(C)(C)c1cc(Br)cc2c1N(S(C)(=O)=O)CC2
InChIInChI=1S/C26H34BrFN2O4S2/c1-25(2,3)21-13-19(28)12-20-17(15-30(24(20)21)36(7,33)34)14-26(4,5)22-11-18(27)10-16-8-9-29(23(16)22)35(6,31)32/h10-13,17H,8-9,14-15H2,1-7H3
InChIKeyXMGVRILTIHQOPZ-UHFFFAOYSA-N
XLogP5.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole?
The IUPAC name of 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole (CID 170383779) is 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole is CC(C)(C)c1cc(F)cc2c1N(S(C)(=O)=O)CC2CC(C)(C)c1cc(Br)cc2c1N(S(C)(=O)=O)CC2.
What is the InChIKey of 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole?
The InChIKey is XMGVRILTIHQOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrFN2O4S2/c1-25(2,3)21-13-19(28)12-20-17(15-30(24(20)21)36(7,33)34)14-26(4,5)22-11-18(27)10-16-8-9-29(23(16)22)35(6,31)32/h10-13,17H,8-9,14-15H2,1-7H3.
What are the key properties of 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole?
3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole has a molecular weight of 601.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-1-methylsulfonyl-2,3-dihydroindol-7-yl)-2-methylpropyl]-7-tert-butyl-5-fluoro-1-methylsulfonyl-2,3-dihydroindole is sourced from PubChem (CID 170383779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).