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

C39H30F2N2O3S — CID 176772342

IUPAC4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2c1c(Sc1ccc(-c3ccccc3)cc1)cn2C1CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C39H30F2N2O3S/c1-23(24-7-9-27(10-8-24)39(45)46)42-38(44)34-19-29(28-17-30(40)21-31(41)18-28)20-35-37(34)36(22-43(35)32-13-14-32)47-33-15-11-26(12-16-33)25-5-3-2-4-6-25/h2-12,15-23,32H,13-14H2,1H3,(H,42,44)(H,45,46)/t23-/m0/s1
InChIKeyLDRILDMWLDKZQQ-QHCPKHFHSA-N
MW644.74 g/mol
LogP9.93
Rot. Bonds9

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

4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772342) has the molecular formula C39H30F2N2O3S and a molecular weight of 644.74 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772342
Molecular FormulaC39H30F2N2O3S
Molecular Weight644.74 g/mol
Exact Mass644.19
IUPAC Name4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2c1c(Sc1ccc(-c3ccccc3)cc1)cn2C1CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C39H30F2N2O3S/c1-23(24-7-9-27(10-8-24)39(45)46)42-38(44)34-19-29(28-17-30(40)21-31(41)18-28)20-35-37(34)36(22-43(35)32-13-14-32)47-33-15-11-26(12-16-33)25-5-3-2-4-6-25/h2-12,15-23,32H,13-14H2,1H3,(H,42,44)(H,45,46)/t23-/m0/s1
InChIKeyLDRILDMWLDKZQQ-QHCPKHFHSA-N
XLogP9.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771831
4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773242
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771185
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
3,5-difluoro-N-[1-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]piperidin-4-yl]benzamide
CID 93324204
4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid
CID 176771356
4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772675
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771714
4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771217
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772342) is 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2c1c(Sc1ccc(-c3ccccc3)cc1)cn2C1CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is LDRILDMWLDKZQQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C39H30F2N2O3S/c1-23(24-7-9-27(10-8-24)39(45)46)42-38(44)34-19-29(28-17-30(40)21-31(41)18-28)20-35-37(34)36(22-43(35)32-13-14-32)47-33-15-11-26(12-16-33)25-5-3-2-4-6-25/h2-12,15-23,32H,13-14H2,1H3,(H,42,44)(H,45,46)/t23-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 644.74 g/mol, XLogP of 9.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).