4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid

C40H30F2N2O3S — CID 176771831

IUPAC4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4c3c(Sc3ccc(-c5ccccc5)cc3)cn4C3CC3)CC2)cc1
InChIInChI=1S/C40H30F2N2O3S/c41-30-18-27(19-31(42)22-30)28-20-34(38(45)43-40(16-17-40)29-10-6-26(7-11-29)39(46)47)37-35(21-28)44(32-12-13-32)23-36(37)48-33-14-8-25(9-15-33)24-4-2-1-3-5-24/h1-11,14-15,18-23,32H,12-13,16-17H2,(H,43,45)(H,46,47)
InChIKeyJNHVYCJNTBXTQU-UHFFFAOYSA-N
MW656.75 g/mol
LogP9.86
Rot. Bonds9

About 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771831) has the molecular formula C40H30F2N2O3S and a molecular weight of 656.75 g/mol. Its IUPAC name is 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176771831
Molecular FormulaC40H30F2N2O3S
Molecular Weight656.75 g/mol
Exact Mass656.19
IUPAC Name4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4c3c(Sc3ccc(-c5ccccc5)cc3)cn4C3CC3)CC2)cc1
InChIInChI=1S/C40H30F2N2O3S/c41-30-18-27(19-31(42)22-30)28-20-34(38(45)43-40(16-17-40)29-10-6-26(7-11-29)39(46)47)37-35(21-28)44(32-12-13-32)23-36(37)48-33-14-8-25(9-15-33)24-4-2-1-3-5-24/h1-11,14-15,18-23,32H,12-13,16-17H2,(H,43,45)(H,46,47)
InChIKeyJNHVYCJNTBXTQU-UHFFFAOYSA-N
XLogP9.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771831) is 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4c3c(Sc3ccc(-c5ccccc5)cc3)cn4C3CC3)CC2)cc1.
What is the InChIKey of 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is JNHVYCJNTBXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N2O3S/c41-30-18-27(19-31(42)22-30)28-20-34(38(45)43-40(16-17-40)29-10-6-26(7-11-29)39(46)47)37-35(21-28)44(32-12-13-32)23-36(37)48-33-14-8-25(9-15-33)24-4-2-1-3-5-24/h1-11,14-15,18-23,32H,12-13,16-17H2,(H,43,45)(H,46,47).
What are the key properties of 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 656.75 g/mol, XLogP of 9.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).