3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C32H39F3N6O2 — CID 130338059

About 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 130338059) has the molecular formula C32H39F3N6O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 130338059
• Molecular Formula: C32H39F3N6O2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.31
• IUPAC Name: 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H39F3N6O2/c1-39-15-12-24(13-16-39)40-17-10-23(11-18-40)38-27-6-3-7-29-26(27)20-25(41(29)21-32(33,34)35)5-4-14-37-28-9-8-22(31(36)42)19-30(28)43-2/h3,6-9,19-20,23-24,37-38H,10-18,21H2,1-2H3,(H2,36,42)
• InChIKey: HGVWSIIHSGAGCT-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	4.75
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-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 130338059) is 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is HGVWSIIHSGAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O2/c1-39-15-12-24(13-16-39)40-17-10-23(11-18-40)38-27-6-3-7-29-26(27)20-25(41(29)21-32(33,34)35)5-4-14-37-28-9-8-22(31(36)42)19-30(28)43-2/h3,6-9,19-20,23-24,37-38H,10-18,21H2,1-2H3,(H2,36,42).

What are the key properties of 3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

3-methoxy-4-[3-[4-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 596.70 g/mol, XLogP of 4.75, 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-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 130338059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).