(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid

C26H21F3N2O4 — CID 155539146

IUPAC(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c2c1
InChIInChI=1S/C26H21F3N2O4/c1-35-18-11-12-19-20(14-18)30-23(22(19)16-7-9-17(10-8-16)26(27,28)29)24(32)31-21(25(33)34)13-15-5-3-2-4-6-15/h2-12,14,21,30H,13H2,1H3,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyDATNIMILBMRGPJ-NRFANRHFSA-N
MW482.46 g/mol
LogP5.29
Rot. Bonds7

About (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 155539146) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID155539146
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c2c1
InChIInChI=1S/C26H21F3N2O4/c1-35-18-11-12-19-20(14-18)30-23(22(19)16-7-9-17(10-8-16)26(27,28)29)24(32)31-21(25(33)34)13-15-5-3-2-4-6-15/h2-12,14,21,30H,13H2,1H3,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyDATNIMILBMRGPJ-NRFANRHFSA-N
XLogP5.29
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid (CID 155539146) is (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid is COc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c2c1.
What is the InChIKey of (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DATNIMILBMRGPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-35-18-11-12-19-20(14-18)30-23(22(19)16-7-9-17(10-8-16)26(27,28)29)24(32)31-21(25(33)34)13-15-5-3-2-4-6-15/h2-12,14,21,30H,13H2,1H3,(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 482.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155539146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).