4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine

C30H38F3N5OS — CID 177247263

About 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine

4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine (PubChem CID 177247263) has the molecular formula C30H38F3N5OS and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine
• PubChem CID: 177247263
• Molecular Formula: C30H38F3N5OS
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.27
• IUPAC Name: 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine
• SMILES: CCNC1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SN(C)C)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C30H38F3N5OS/c1-5-34-21-11-13-22(14-12-21)36-26-9-6-10-28-25(26)18-23(38(28)20-30(31,32)33)8-7-17-35-27-16-15-24(40-37(2)3)19-29(27)39-4/h6,9-10,15-16,18-19,21-22,34-36H,5,11-14,17,20H2,1-4H3
• InChIKey: HDLVCMSGEHOIBC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 53.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine?

The IUPAC name of 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine (CID 177247263) is 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine is CCNC1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SN(C)C)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine?

The InChIKey is HDLVCMSGEHOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5OS/c1-5-34-21-11-13-22(14-12-21)36-26-9-6-10-28-25(26)18-23(38(28)20-30(31,32)33)8-7-17-35-27-16-15-24(40-37(2)3)19-29(27)39-4/h6,9-10,15-16,18-19,21-22,34-36H,5,11-14,17,20H2,1-4H3.

What are the key properties of 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine?

4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine has a molecular weight of 573.73 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-1-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 177247263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).