trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine

C31H37F3N4O3S — CID 156712479

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

trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine (PubChem CID 156712479) has the molecular formula C31H37F3N4O3S and a molecular weight of 602.72 g/mol. Its IUPAC name is trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine
• PubChem CID: 156712479
• Molecular Formula: C31H37F3N4O3S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.25
• IUPAC Name: trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine
• SMILES: C=C1C[C@H](N(C)C)CC[C@H]1Nc1cccc2c1cc(C#CCNc1ccc(S(=O)(=O)CC)cc1OC)n2CC(F)(F)F
• InChI: InChI=1S/C31H37F3N4O3S/c1-6-42(39,40)24-13-15-28(30(19-24)41-5)35-16-8-9-23-18-25-27(10-7-11-29(25)38(23)20-31(32,33)34)36-26-14-12-22(37(3)4)17-21(26)2/h7,10-11,13,15,18-19,22,26,35-36H,2,6,12,14,16-17,20H2,1,3-5H3/t22-,26-/m1/s1
• InChIKey: WDQVQSUJKYQEOC-ATIYNZHBSA-N
• XLogP: 5.92
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine (CID 156712479) is trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine.

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

The canonical SMILES for trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine is C=C1C[C@H](N(C)C)CC[C@H]1Nc1cccc2c1cc(C#CCNc1ccc(S(=O)(=O)CC)cc1OC)n2CC(F)(F)F.

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

The InChIKey is WDQVQSUJKYQEOC-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H37F3N4O3S/c1-6-42(39,40)24-13-15-28(30(19-24)41-5)35-16-8-9-23-18-25-27(10-7-11-29(25)38(23)20-31(32,33)34)36-26-14-12-22(37(3)4)17-21(26)2/h7,10-11,13,15,18-19,22,26,35-36H,2,6,12,14,16-17,20H2,1,3-5H3/t22-,26-/m1/s1.

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

trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine has a molecular weight of 602.72 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,4R)-1-N-[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethyl-2-methylidenecyclohexane-1,4-diamine is sourced from PubChem (CID 156712479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).