4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C30H35F3IN5O2 — CID 170250328

About 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 170250328) has the molecular formula C30H35F3IN5O2 and a molecular weight of 681.54 g/mol. Its IUPAC name is 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 170250328
• Molecular Formula: C30H35F3IN5O2
• Molecular Weight: 681.54 g/mol
• Exact Mass: 681.18
• IUPAC Name: 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(NC4(I)CCC(C)(NC)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C30H35F3IN5O2/c1-28(36-3)12-14-29(34,15-13-28)38-23-8-5-9-25-22(23)18-21(39(25)19-30(31,32)33)7-6-16-37-24-11-10-20(27(40)35-2)17-26(24)41-4/h5,8-11,17-18,36-38H,12-16,19H2,1-4H3,(H,35,40)
• InChIKey: HIBPDKZYVZSNRV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 170250328) is 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4(I)CCC(C)(NC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The InChIKey is HIBPDKZYVZSNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3IN5O2/c1-28(36-3)12-14-29(34,15-13-28)38-23-8-5-9-25-22(23)18-21(39(25)19-30(31,32)33)7-6-16-37-24-11-10-20(27(40)35-2)17-26(24)41-4/h5,8-11,17-18,36-38H,12-16,19H2,1-4H3,(H,35,40).

What are the key properties of 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 681.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 170250328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).