2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid

C52H46F4N4O7S — CID 159364584

IUPAC2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc(F)ccc1F.CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C28H26F2N2O4S.C24H20F2N2O3/c1-3-17-6-11-24-22(13-17)26(21-5-4-12-31-28(21)36-2)27(25(33)16-37(34,35)20-8-9-20)32(24)15-18-14-19(29)7-10-23(18)30;1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h4-7,10-14,20H,3,8-9,15-16H2,1-2H3;4-12H,3,13H2,1-2H3,(H,29,30)
InChIKeyLIYSDLPFWYNWLT-UHFFFAOYSA-N
MW947.02 g/mol
LogP10.66
Rot. Bonds15

About 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid

2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 159364584) has the molecular formula C52H46F4N4O7S and a molecular weight of 947.02 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
PubChem CID159364584
Molecular FormulaC52H46F4N4O7S
Molecular Weight947.02 g/mol
Exact Mass946.30
IUPAC Name2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc(F)ccc1F.CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C28H26F2N2O4S.C24H20F2N2O3/c1-3-17-6-11-24-22(13-17)26(21-5-4-12-31-28(21)36-2)27(25(33)16-37(34,35)20-8-9-20)32(24)15-18-14-19(29)7-10-23(18)30;1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h4-7,10-14,20H,3,8-9,15-16H2,1-2H3;4-12H,3,13H2,1-2H3,(H,29,30)
InChIKeyLIYSDLPFWYNWLT-UHFFFAOYSA-N
XLogP10.66
TPSA142.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.02
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (CID 159364584) is 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc(F)ccc1F.CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is LIYSDLPFWYNWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4S.C24H20F2N2O3/c1-3-17-6-11-24-22(13-17)26(21-5-4-12-31-28(21)36-2)27(25(33)16-37(34,35)20-8-9-20)32(24)15-18-14-19(29)7-10-23(18)30;1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h4-7,10-14,20H,3,8-9,15-16H2,1-2H3;4-12H,3,13H2,1-2H3,(H,29,30).
What are the key properties of 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 947.02 g/mol, XLogP of 10.66, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-1-[1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone;1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 159364584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).