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

C33H40F3N7O3 — CID 130338100

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

3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 130338100) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 130338100
• Molecular Formula: C33H40F3N7O3
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.31
• IUPAC Name: 3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C33H40F3N7O3/c1-40-15-17-42(18-16-40)31(44)21-41-13-10-24(11-14-41)39-27-6-3-7-29-26(27)20-25(43(29)22-33(34,35)36)5-4-12-38-28-9-8-23(32(37)45)19-30(28)46-2/h3,6-9,19-20,24,38-39H,10-18,21-22H2,1-2H3,(H2,37,45)
• InChIKey: VKWUDWWITWJAOI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 108.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 130338100) is 3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is VKWUDWWITWJAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-40-15-17-42(18-16-40)31(44)21-41-13-10-24(11-14-41)39-27-6-3-7-29-26(27)20-25(43(29)22-33(34,35)36)5-4-12-38-28-9-8-23(32(37)45)19-30(28)46-2/h3,6-9,19-20,24,38-39H,10-18,21-22H2,1-2H3,(H2,37,45).

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

3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 639.72 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 130338100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).