4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

C31H22Cl2F2N2O3 — CID 176771428

IUPAC4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3cc(Cl)cc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H22Cl2F2N2O3/c1-17(19-2-4-20(5-3-19)31(39)40)36-30(38)28-13-22(23-11-26(34)15-27(35)12-23)10-21-6-7-37(29(21)28)16-18-8-24(32)14-25(33)9-18/h2-15,17H,16H2,1H3,(H,36,38)(H,39,40)/t17-/m0/s1
InChIKeyUHRZUHRMPQSJMH-KRWDZBQOSA-N
MW579.43 g/mol
LogP8.13
Rot. Bonds7

About 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771428) has the molecular formula C31H22Cl2F2N2O3 and a molecular weight of 579.43 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176771428
Molecular FormulaC31H22Cl2F2N2O3
Molecular Weight579.43 g/mol
Exact Mass578.10
IUPAC Name4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3cc(Cl)cc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H22Cl2F2N2O3/c1-17(19-2-4-20(5-3-19)31(39)40)36-30(38)28-13-22(23-11-26(34)15-27(35)12-23)10-21-6-7-37(29(21)28)16-18-8-24(32)14-25(33)9-18/h2-15,17H,16H2,1H3,(H,36,38)(H,39,40)/t17-/m0/s1
InChIKeyUHRZUHRMPQSJMH-KRWDZBQOSA-N
XLogP8.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.43
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
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-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771428) is 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3cc(Cl)cc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UHRZUHRMPQSJMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H22Cl2F2N2O3/c1-17(19-2-4-20(5-3-19)31(39)40)36-30(38)28-13-22(23-11-26(34)15-27(35)12-23)10-21-6-7-37(29(21)28)16-18-8-24(32)14-25(33)9-18/h2-15,17H,16H2,1H3,(H,36,38)(H,39,40)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 579.43 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).