2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane

C32H39F3N4O — CID 156712993

About 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane

2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane (PubChem CID 156712993) has the molecular formula C32H39F3N4O and a molecular weight of 552.69 g/mol. Its IUPAC name is 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane
• PubChem CID: 156712993
• Molecular Formula: C32H39F3N4O
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane
• SMILES: CC.COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCCCC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H33F3N4O.C2H6/c1-29(2,19-34)21-14-15-26(28(17-21)38-3)35-16-8-11-23-18-24-25(36-22-9-5-4-6-10-22)12-7-13-27(24)37(23)20-30(31,32)33;1-2/h7,12-15,17-18,22,35-36H,4-6,9-10,16,20H2,1-3H3;1-2H3
• InChIKey: JCGGNAAYNOMPMD-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 62.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane?

The IUPAC name of 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane (CID 156712993) is 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane.

What is the SMILES notation for 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane?

The canonical SMILES for 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane is CC.COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCCCC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane?

The InChIKey is JCGGNAAYNOMPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O.C2H6/c1-29(2,19-34)21-14-15-26(28(17-21)38-3)35-16-8-11-23-18-24-25(36-22-9-5-4-6-10-22)12-7-13-27(24)37(23)20-30(31,32)33;1-2/h7,12-15,17-18,22,35-36H,4-6,9-10,16,20H2,1-3H3;1-2H3.

What are the key properties of 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane?

2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane has a molecular weight of 552.69 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane is sourced from PubChem (CID 156712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).