4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

C29H34F3N5O4 — CID 130338392

About 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (PubChem CID 130338392) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• PubChem CID: 130338392
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• SMILES: COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H34F3N5O4/c1-41-27-14-19(28(33)40)7-8-25(27)34-11-3-4-21-15-23-24(5-2-6-26(23)37(21)18-29(30,31)32)35-20-9-12-36(13-10-20)16-22(39)17-38/h2,5-8,14-15,20,22,34-35,38-39H,9-13,16-18H2,1H3,(H2,33,40)
• InChIKey: CAIHNNYNPINZSR-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 125.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
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 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The IUPAC name of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (CID 130338392) is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

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

The canonical SMILES for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is CAIHNNYNPINZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-41-27-14-19(28(33)40)7-8-25(27)34-11-3-4-21-15-23-24(5-2-6-26(23)37(21)18-29(30,31)32)35-20-9-12-36(13-10-20)16-22(39)17-38/h2,5-8,14-15,20,22,34-35,38-39H,9-13,16-18H2,1H3,(H2,33,40).

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

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide has a molecular weight of 573.62 g/mol, XLogP of 3.00, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is sourced from PubChem (CID 130338392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).