3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

C30H27ClF4N2O4 — CID 91755011

IUPAC3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)cc(Cl)cc12
InChIInChI=1S/C30H27ClF4N2O4/c1-2-3-22(17-4-6-19(7-5-17)29(40)36-13-12-26(38)39)27(18-8-10-21(11-9-18)41-30(33,34)35)24-16-37-28-23(24)14-20(31)15-25(28)32/h4-11,14-16,22,27,37H,2-3,12-13H2,1H3,(H,36,40)(H,38,39)/t22-,27+/m1/s1
InChIKeyBXIHDDDPFHQOPE-AMGIVPHBSA-N
MW591.00 g/mol
LogP7.78
Rot. Bonds11

About 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 91755011) has the molecular formula C30H27ClF4N2O4 and a molecular weight of 591.00 g/mol. Its IUPAC name is 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID91755011
Molecular FormulaC30H27ClF4N2O4
Molecular Weight591.00 g/mol
Exact Mass590.16
IUPAC Name3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)cc(Cl)cc12
InChIInChI=1S/C30H27ClF4N2O4/c1-2-3-22(17-4-6-19(7-5-17)29(40)36-13-12-26(38)39)27(18-8-10-21(11-9-18)41-30(33,34)35)24-16-37-28-23(24)14-20(31)15-25(28)32/h4-11,14-16,22,27,37H,2-3,12-13H2,1H3,(H,36,40)(H,38,39)/t22-,27+/m1/s1
InChIKeyBXIHDDDPFHQOPE-AMGIVPHBSA-N
XLogP7.78
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 91755011) is 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is BXIHDDDPFHQOPE-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H27ClF4N2O4/c1-2-3-22(17-4-6-19(7-5-17)29(40)36-13-12-26(38)39)27(18-8-10-21(11-9-18)41-30(33,34)35)24-16-37-28-23(24)14-20(31)15-25(28)32/h4-11,14-16,22,27,37H,2-3,12-13H2,1H3,(H,36,40)(H,38,39)/t22-,27+/m1/s1.
What are the key properties of 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 591.00 g/mol, XLogP of 7.78, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 91755011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).