4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide

C31H40F3N5O6S — CID 156712906

About 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide (PubChem CID 156712906) has the molecular formula C31H40F3N5O6S and a molecular weight of 667.75 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
• PubChem CID: 156712906
• Molecular Formula: C31H40F3N5O6S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.27
• IUPAC Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)NCCO)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1C(CF)C(F)F
• InChI: InChI=1S/C31H40F3N5O6S/c1-45-30-17-24(46(43,44)36-12-15-40)7-8-27(30)35-11-3-4-22-16-25-26(5-2-6-28(25)39(22)29(18-32)31(33)34)37-21-9-13-38(14-10-21)19-23(42)20-41/h2,5-8,16-17,21,23,29,31,35-37,40-42H,9-15,18-20H2,1H3
• InChIKey: CVGYPWJGNSYIQO-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 148.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide (CID 156712906) is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide.

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

The canonical SMILES for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCO)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1C(CF)C(F)F.

What is the InChIKey of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide?

The InChIKey is CVGYPWJGNSYIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O6S/c1-45-30-17-24(46(43,44)36-12-15-40)7-8-27(30)35-11-3-4-22-16-25-26(5-2-6-28(25)39(22)29(18-32)31(33)34)37-21-9-13-38(14-10-21)19-23(42)20-41/h2,5-8,16-17,21,23,29,31,35-37,40-42H,9-15,18-20H2,1H3.

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

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide has a molecular weight of 667.75 g/mol, XLogP of 2.39, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 156712906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).