2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid

C22H17F3N2O3 — CID 11704336

IUPAC2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid
SMILESCN(CC#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C22H17F3N2O3/c1-26(11-2-3-15-4-8-18(9-5-15)22(23,24)25)21(30)17-7-6-16-10-12-27(14-20(28)29)19(16)13-17/h4-10,12-13H,11,14H2,1H3,(H,28,29)
InChIKeyDHLRUVDUJNVFLY-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.87
Rot. Bonds4

About 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid

2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 11704336) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid
PubChem CID11704336
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid
SMILESCN(CC#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C22H17F3N2O3/c1-26(11-2-3-15-4-8-18(9-5-15)22(23,24)25)21(30)17-7-6-16-10-12-27(14-20(28)29)19(16)13-17/h4-10,12-13H,11,14H2,1H3,(H,28,29)
InChIKeyDHLRUVDUJNVFLY-UHFFFAOYSA-N
XLogP3.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid (CID 11704336) is 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid is CN(CC#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid?
The InChIKey is DHLRUVDUJNVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-26(11-2-3-15-4-8-18(9-5-15)22(23,24)25)21(30)17-7-6-16-10-12-27(14-20(28)29)19(16)13-17/h4-10,12-13H,11,14H2,1H3,(H,28,29).
What are the key properties of 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid?
2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11704336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).