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

C28H26F2N2O4S — CID 58132240

IUPAC1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12
InChIInChI=1S/C28H26F2N2O4S/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/h4-10,12-13,16,21H,11,14-15H2,1-3H3/t16-,21+/m1/s1
InChIKeyBYAUIQPVLCLYKR-IERDGZPVSA-N
MW524.59 g/mol
LogP5.39
Rot. Bonds8

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

1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone (PubChem CID 58132240) has the molecular formula C28H26F2N2O4S and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone
PubChem CID58132240
Molecular FormulaC28H26F2N2O4S
Molecular Weight524.59 g/mol
Exact Mass524.16
IUPAC Name1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12
InChIInChI=1S/C28H26F2N2O4S/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/h4-10,12-13,16,21H,11,14-15H2,1-3H3/t16-,21+/m1/s1
InChIKeyBYAUIQPVLCLYKR-IERDGZPVSA-N
XLogP5.39
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone (CID 58132240) is 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone is COc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc([C@H]3C[C@H]3C)cc12.
What is the InChIKey of 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone?
The InChIKey is BYAUIQPVLCLYKR-IERDGZPVSA-N. The full InChI is InChI=1S/C28H26F2N2O4S/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/h4-10,12-13,16,21H,11,14-15H2,1-3H3/t16-,21+/m1/s1.
What are the key properties of 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone?
1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone has a molecular weight of 524.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 58132240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).