3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

C32H37F3N4O4 — CID 170251269

About 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (PubChem CID 170251269) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
• PubChem CID: 170251269
• Molecular Formula: C32H37F3N4O4
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCC(C)(N4CCOCC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H37F3N4O4/c1-31(38-15-17-43-18-16-38)12-10-23(11-13-31)37-26-6-3-7-28-25(26)20-24(39(28)21-32(33,34)35)5-4-14-36-27-9-8-22(30(40)41)19-29(27)42-2/h3,6-9,19-20,23,36-37H,10-18,21H2,1-2H3,(H,40,41)
• InChIKey: WZQGPWFPOFRWBA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 87.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?

The IUPAC name of 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (CID 170251269) is 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.

What is the SMILES notation for 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?

The canonical SMILES for 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCC(C)(N4CCOCC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?

The InChIKey is WZQGPWFPOFRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-31(38-15-17-43-18-16-38)12-10-23(11-13-31)37-26-6-3-7-28-25(26)20-24(39(28)21-32(33,34)35)5-4-14-36-27-9-8-22(30(40)41)19-29(27)42-2/h3,6-9,19-20,23,36-37H,10-18,21H2,1-2H3,(H,40,41).

What are the key properties of 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?

3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid has a molecular weight of 598.67 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 170251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).