5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C26H22F2N2O4S — CID 58132929

IUPAC5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(C3CC3)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H22F2N2O4S/c1-35(33,34)29-26(32)25-24(19-4-2-3-5-23(19)31)20-12-16(15-6-7-15)9-11-22(20)30(25)14-17-8-10-18(27)13-21(17)28/h2-4,8-13,15H,5-7,14H2,1H3,(H,29,32)
InChIKeyQZPXKROPPUIJRE-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.45
Rot. Bonds6

About 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132929) has the molecular formula C26H22F2N2O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
PubChem CID58132929
Molecular FormulaC26H22F2N2O4S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(C3CC3)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H22F2N2O4S/c1-35(33,34)29-26(32)25-24(19-4-2-3-5-23(19)31)20-12-16(15-6-7-15)9-11-22(20)30(25)14-17-8-10-18(27)13-21(17)28/h2-4,8-13,15H,5-7,14H2,1H3,(H,29,32)
InChIKeyQZPXKROPPUIJRE-UHFFFAOYSA-N
XLogP4.45
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide
CID 58132480
5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132751
5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 58132684
1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132242
N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
CID 162260721
5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132866
5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132339
5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132596
1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide
CID 58132478
5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132945
2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
CID 58132329
N-cyclopropylsulfonyl-1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(6-methyl-2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132621

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132929) is 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(C3CC3)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?
The InChIKey is QZPXKROPPUIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S/c1-35(33,34)29-26(32)25-24(19-4-2-3-5-23(19)31)20-12-16(15-6-7-15)9-11-22(20)30(25)14-17-8-10-18(27)13-21(17)28/h2-4,8-13,15H,5-7,14H2,1H3,(H,29,32).
What are the key properties of 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).