3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C40H42FN3O4S — CID 46227690

IUPAC3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C40H42FN3O4S/c1-25(45)44-30(19-28-9-7-8-10-34(28)44)24-48-31-16-18-35-32(20-31)37(49-39(2,3)4)36(21-40(5,6)38(46)47)43(35)23-26-11-13-27(14-12-26)33-17-15-29(41)22-42-33/h7-18,20,22,30H,19,21,23-24H2,1-6H3,(H,46,47)/t30-/m0/s1
InChIKeyFOEZFFOVGFHBGT-PMERELPUSA-N
MW679.86 g/mol
LogP8.79
Rot. Bonds10

About 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227690) has the molecular formula C40H42FN3O4S and a molecular weight of 679.86 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID46227690
Molecular FormulaC40H42FN3O4S
Molecular Weight679.86 g/mol
Exact Mass679.29
IUPAC Name3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C40H42FN3O4S/c1-25(45)44-30(19-28-9-7-8-10-34(28)44)24-48-31-16-18-35-32(20-31)37(49-39(2,3)4)36(21-40(5,6)38(46)47)43(35)23-26-11-13-27(14-12-26)33-17-15-29(41)22-42-33/h7-18,20,22,30H,19,21,23-24H2,1-6H3,(H,46,47)/t30-/m0/s1
InChIKeyFOEZFFOVGFHBGT-PMERELPUSA-N
XLogP8.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227690) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FOEZFFOVGFHBGT-PMERELPUSA-N. The full InChI is InChI=1S/C40H42FN3O4S/c1-25(45)44-30(19-28-9-7-8-10-34(28)44)24-48-31-16-18-35-32(20-31)37(49-39(2,3)4)36(21-40(5,6)38(46)47)43(35)23-26-11-13-27(14-12-26)33-17-15-29(41)22-42-33/h7-18,20,22,30H,19,21,23-24H2,1-6H3,(H,46,47)/t30-/m0/s1.
What are the key properties of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 679.86 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).