acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C32H40F3N5O3S2 — CID 162526187

About acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 162526187) has the molecular formula C32H40F3N5O3S2 and a molecular weight of 663.83 g/mol. Its IUPAC name is acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 162526187
• Molecular Formula: C32H40F3N5O3S2
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.25
• IUPAC Name: acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CC=O.COc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCS(=O)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H36F3N5O2S2.C2H4O/c1-36-13-15-37(16-14-36)41-24-8-9-27(29(20-24)40-2)34-12-4-5-23-19-25-26(35-22-10-17-42(39)18-11-22)6-3-7-28(25)38(23)21-30(31,32)33;1-2-3/h3,6-9,19-20,22,34-35H,10-18,21H2,1-2H3;2H,1H3
• InChIKey: VJPUXJMXZMNPDO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 162526187) is acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CC=O.COc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCS(=O)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is VJPUXJMXZMNPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O2S2.C2H4O/c1-36-13-15-37(16-14-36)41-24-8-9-27(29(20-24)40-2)34-12-4-5-23-19-25-26(35-22-10-17-42(39)18-11-22)6-3-7-28(25)38(23)21-30(31,32)33;1-2-3/h3,6-9,19-20,22,34-35H,10-18,21H2,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 663.83 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-oxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 162526187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).