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

C30H29F3N2O4 — CID 71109847

IUPAC(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C30H29F3N2O4/c1-17-19(3)35(16-21-6-5-7-25(14-21)39-20(4)29(37)38)27-13-10-23(15-26(17)27)28(36)34-18(2)22-8-11-24(12-9-22)30(31,32)33/h5-15,18,20H,16H2,1-4H3,(H,34,36)(H,37,38)/t18-,20-/m0/s1
InChIKeyUJDJWVXKMUZQKW-ICSRJNTNSA-N
MW538.57 g/mol
LogP6.67
Rot. Bonds8

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

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71109847) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71109847
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C30H29F3N2O4/c1-17-19(3)35(16-21-6-5-7-25(14-21)39-20(4)29(37)38)27-13-10-23(15-26(17)27)28(36)34-18(2)22-8-11-24(12-9-22)30(31,32)33/h5-15,18,20H,16H2,1-4H3,(H,34,36)(H,37,38)/t18-,20-/m0/s1
InChIKeyUJDJWVXKMUZQKW-ICSRJNTNSA-N
XLogP6.67
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.67
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 (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 71109847) is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is UJDJWVXKMUZQKW-ICSRJNTNSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-17-19(3)35(16-21-6-5-7-25(14-21)39-20(4)29(37)38)27-13-10-23(15-26(17)27)28(36)34-18(2)22-8-11-24(12-9-22)30(31,32)33/h5-15,18,20H,16H2,1-4H3,(H,34,36)(H,37,38)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 538.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).