2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H27F3N4O3 — CID 71109541

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cncc(C(F)(F)F)n3)cc12
InChIInChI=1S/C32H27F3N4O3/c1-18-20(3)39(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)31(41)42)28-13-12-23(14-26(18)28)30(40)37-19(2)27-15-36-16-29(38-27)32(33,34)35/h4-16,19H,17H2,1-3H3,(H,37,40)(H,41,42)/t19-/m0/s1
InChIKeyHXGDKPCWYLWUHP-IBGZPJMESA-N
MW572.59 g/mol
LogP6.97
Rot. Bonds7

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71109541) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71109541
Molecular FormulaC32H27F3N4O3
Molecular Weight572.59 g/mol
Exact Mass572.20
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cncc(C(F)(F)F)n3)cc12
InChIInChI=1S/C32H27F3N4O3/c1-18-20(3)39(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)31(41)42)28-13-12-23(14-26(18)28)30(40)37-19(2)27-15-36-16-29(38-27)32(33,34)35/h4-16,19H,17H2,1-3H3,(H,37,40)(H,41,42)/t19-/m0/s1
InChIKeyHXGDKPCWYLWUHP-IBGZPJMESA-N
XLogP6.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71109541) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cncc(C(F)(F)F)n3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HXGDKPCWYLWUHP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H27F3N4O3/c1-18-20(3)39(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)31(41)42)28-13-12-23(14-26(18)28)30(40)37-19(2)27-15-36-16-29(38-27)32(33,34)35/h4-16,19H,17H2,1-3H3,(H,37,40)(H,41,42)/t19-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 572.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71109541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).