1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide

C55H53F4N5O9S2 — CID 162178357

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.CS(N)(=O)=O
InChIInChI=1S/C28H26F2N2O4S.C26H22F2N2O3.CH5NO2S/c1-16-11-21(16)17-6-9-24-22(13-17)26(20-5-4-10-31-28(20)36-2)27(25(33)15-37(3,34)35)32(24)14-18-12-19(29)7-8-23(18)30;1-14-10-19(14)15-5-8-22-20(12-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-11-17(27)6-7-21(16)28;1-5(2,3)4/h4-10,12-13,16,21H,11,14-15H2,1-3H3;3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32);1H3,(H2,2,3,4)/t16-,21+;14-,19+;/m11./s1
InChIKeyZOROXBNXQIIQLO-KTGBHTMJSA-N
MW1068.18 g/mol
LogP10.15
Rot. Bonds14

About 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide

1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide (PubChem CID 162178357) has the molecular formula C55H53F4N5O9S2 and a molecular weight of 1068.18 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide
PubChem CID162178357
Molecular FormulaC55H53F4N5O9S2
Molecular Weight1068.18 g/mol
Exact Mass1067.32
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.CS(N)(=O)=O
InChIInChI=1S/C28H26F2N2O4S.C26H22F2N2O3.CH5NO2S/c1-16-11-21(16)17-6-9-24-22(13-17)26(20-5-4-10-31-28(20)36-2)27(25(33)15-37(3,34)35)32(24)14-18-12-19(29)7-8-23(18)30;1-14-10-19(14)15-5-8-22-20(12-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-11-17(27)6-7-21(16)28;1-5(2,3)4/h4-10,12-13,16,21H,11,14-15H2,1-3H3;3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32);1H3,(H2,2,3,4)/t16-,21+;14-,19+;/m11./s1
InChIKeyZOROXBNXQIIQLO-KTGBHTMJSA-N
XLogP10.15
TPSA202.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.18
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide (CID 162178357) is 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide is COc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.CS(N)(=O)=O.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide?
The InChIKey is ZOROXBNXQIIQLO-KTGBHTMJSA-N. The full InChI is InChI=1S/C28H26F2N2O4S.C26H22F2N2O3.CH5NO2S/c1-16-11-21(16)17-6-9-24-22(13-17)26(20-5-4-10-31-28(20)36-2)27(25(33)15-37(3,34)35)32(24)14-18-12-19(29)7-8-23(18)30;1-14-10-19(14)15-5-8-22-20(12-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-11-17(27)6-7-21(16)28;1-5(2,3)4/h4-10,12-13,16,21H,11,14-15H2,1-3H3;3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32);1H3,(H2,2,3,4)/t16-,21+;14-,19+;/m11./s1.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide?
1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide has a molecular weight of 1068.18 g/mol, XLogP of 10.15, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid;1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone;methanesulfonamide is sourced from PubChem (CID 162178357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).