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

C33H28F3N3O3 — CID 53389231

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C33H28F3N3O3/c1-19-21(3)39(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(41)42)29-14-12-24(16-28(19)29)31(40)38-20(2)25-13-15-30(37-17-25)33(34,35)36/h4-17,20H,18H2,1-3H3,(H,38,40)(H,41,42)/t20-/m0/s1
InChIKeyTXADUHCIFUMRQM-FQEVSTJZSA-N
MW571.60 g/mol
LogP7.58
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389231) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389231
Molecular FormulaC33H28F3N3O3
Molecular Weight571.60 g/mol
Exact Mass571.21
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C33H28F3N3O3/c1-19-21(3)39(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(41)42)29-14-12-24(16-28(19)29)31(40)38-20(2)25-13-15-30(37-17-25)33(34,35)36/h4-17,20H,18H2,1-3H3,(H,38,40)(H,41,42)/t20-/m0/s1
InChIKeyTXADUHCIFUMRQM-FQEVSTJZSA-N
XLogP7.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53389231) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]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)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]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)c3ccc(C(F)(F)F)nc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is TXADUHCIFUMRQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-19-21(3)39(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(41)42)29-14-12-24(16-28(19)29)31(40)38-20(2)25-13-15-30(37-17-25)33(34,35)36/h4-17,20H,18H2,1-3H3,(H,38,40)(H,41,42)/t20-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 571.60 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).