4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

C25H29F3N4O5S — CID 175443527

About 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (PubChem CID 175443527) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
• PubChem CID: 175443527
• Molecular Formula: C25H29F3N4O5S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.18
• IUPAC Name: 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
• SMILES: COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC(CCO)CCO)cccc2n1C(F)C(F)F
• InChI: InChI=1S/C25H29F3N4O5S/c1-37-23-15-18(38(29,35)36)7-8-21(23)30-11-3-4-17-14-19-20(31-16(9-12-33)10-13-34)5-2-6-22(19)32(17)25(28)24(26)27/h2,5-8,14-16,24-25,30-31,33-34H,9-13H2,1H3,(H2,29,35,36)
• InChIKey: XBYDXWKIZRKDCF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 138.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.04
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-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The IUPAC name of 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (CID 175443527) is 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The canonical SMILES for 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC(CCO)CCO)cccc2n1C(F)C(F)F.

What is the InChIKey of 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The InChIKey is XBYDXWKIZRKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-37-23-15-18(38(29,35)36)7-8-21(23)30-11-3-4-17-14-19-20(31-16(9-12-33)10-13-34)5-2-6-22(19)32(17)25(28)24(26)27/h2,5-8,14-16,24-25,30-31,33-34H,9-13H2,1H3,(H2,29,35,36).

What are the key properties of 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide has a molecular weight of 554.59 g/mol, XLogP of 3.04, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1,5-dihydroxypentan-3-ylamino)-1-(1,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 175443527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).