3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid

C33H32ClF3N2O4 — CID 67482184

IUPAC3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m1/s1
InChIKeyNZZQHIRRCNCZON-HSZRJFAPSA-N
MW613.08 g/mol
LogP7.99
Rot. Bonds12

About 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid

3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid (PubChem CID 67482184) has the molecular formula C33H32ClF3N2O4 and a molecular weight of 613.08 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
PubChem CID67482184
Molecular FormulaC33H32ClF3N2O4
Molecular Weight613.08 g/mol
Exact Mass612.20
IUPAC Name3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m1/s1
InChIKeyNZZQHIRRCNCZON-HSZRJFAPSA-N
XLogP7.99
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid (CID 67482184) is 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid is CC(C)CC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?
The InChIKey is NZZQHIRRCNCZON-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?
3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid has a molecular weight of 613.08 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).