3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

C33H42F3N5O4S — CID 156712969

About 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 156712969) has the molecular formula C33H42F3N5O4S and a molecular weight of 661.79 g/mol. Its IUPAC name is 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 156712969
• Molecular Formula: C33H42F3N5O4S
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.29
• IUPAC Name: 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• SMILES: COc1cc(SNC2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C33H42F3N5O4S/c1-44-32-19-27(46-39-24-11-16-45-17-12-24)7-8-30(32)37-13-3-4-25-18-28-29(5-2-6-31(28)41(25)22-33(34,35)36)38-23-9-14-40(15-10-23)20-26(43)21-42/h2,5-8,18-19,23-24,26,37-39,42-43H,9-17,20-22H2,1H3
• InChIKey: ZROSGFNPXBNETM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 103.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 156712969) is 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is COc1cc(SNC2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The InChIKey is ZROSGFNPXBNETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O4S/c1-44-32-19-27(46-39-24-11-16-45-17-12-24)7-8-30(32)37-13-3-4-25-18-28-29(5-2-6-31(28)41(25)22-33(34,35)36)38-23-9-14-40(15-10-23)20-26(43)21-42/h2,5-8,18-19,23-24,26,37-39,42-43H,9-17,20-22H2,1H3.

What are the key properties of 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 661.79 g/mol, XLogP of 4.68, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[3-[2-methoxy-4-(oxan-4-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 156712969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).