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

C29H33F3N4O5 — CID 130338177

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

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 130338177) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 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-methoxybenzoic acid.

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-methoxybenzoic acid
• PubChem CID: 130338177
• Molecular Formula: C29H33F3N4O5
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• 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-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H33F3N4O5/c1-41-27-14-19(28(39)40)7-8-25(27)33-11-3-4-21-15-23-24(5-2-6-26(23)36(21)18-29(30,31)32)34-20-9-12-35(13-10-20)16-22(38)17-37/h2,5-8,14-15,20,22,33-34,37-38H,9-13,16-18H2,1H3,(H,39,40)
• InChIKey: RDPZHJLZHZFLHG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 119.22 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	574.60
LogP ≤ 5	3.60
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-methoxybenzoic acid?

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-methoxybenzoic acid (CID 130338177) is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

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-methoxybenzoic acid?

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-methoxybenzoic acid is COc1cc(C(=O)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-methoxybenzoic acid?

The InChIKey is RDPZHJLZHZFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-41-27-14-19(28(39)40)7-8-25(27)33-11-3-4-21-15-23-24(5-2-6-26(23)36(21)18-29(30,31)32)34-20-9-12-35(13-10-20)16-22(38)17-37/h2,5-8,14-15,20,22,33-34,37-38H,9-13,16-18H2,1H3,(H,39,40).

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-methoxybenzoic acid?

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid has a molecular weight of 574.60 g/mol, XLogP of 3.60, 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-methoxybenzoic acid is sourced from PubChem (CID 130338177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).