3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

C26H26F3N3O4 — CID 130338488

IUPAC3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-35-24-14-17(25(33)34)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36-13-10-18)5-2-6-23(20)32(19)16-26(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3,(H,33,34)
InChIKeyIVVQEVJNPZFNGN-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.96
Rot. Bonds7

About 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (PubChem CID 130338488) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
PubChem CID130338488
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-35-24-14-17(25(33)34)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36-13-10-18)5-2-6-23(20)32(19)16-26(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3,(H,33,34)
InChIKeyIVVQEVJNPZFNGN-UHFFFAOYSA-N
XLogP4.96
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (CID 130338488) is 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The InChIKey is IVVQEVJNPZFNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-35-24-14-17(25(33)34)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36-13-10-18)5-2-6-23(20)32(19)16-26(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3,(H,33,34).
What are the key properties of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 130338488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).