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

C30H37F3N4O3S — CID 172747894

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

1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 172747894) has the molecular formula C30H37F3N4O3S and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 172747894
• Molecular Formula: C30H37F3N4O3S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.25
• IUPAC Name: 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(C4(N)CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C30H37F3N4O3S/c1-5-41(38,39)23-11-12-26(28(19-23)40-4)35-17-7-8-22-18-24-25(29(34)15-13-21(14-16-29)36(2)3)9-6-10-27(24)37(22)20-30(31,32)33/h6,9-12,18-19,21,35H,5,13-17,20,34H2,1-4H3
• InChIKey: JYYBMJIBWUYQCD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 172747894) is 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

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

The canonical SMILES for 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(C4(N)CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

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

The InChIKey is JYYBMJIBWUYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3S/c1-5-41(38,39)23-11-12-26(28(19-23)40-4)35-17-7-8-22-18-24-25(29(34)15-13-21(14-16-29)36(2)3)9-6-10-27(24)37(22)20-30(31,32)33/h6,9-12,18-19,21,35H,5,13-17,20,34H2,1-4H3.

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

1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 590.71 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 172747894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).