2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile

C32H38IN5O4S — CID 170250800

About 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile

2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile (PubChem CID 170250800) has the molecular formula C32H38IN5O4S and a molecular weight of 715.66 g/mol. Its IUPAC name is 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile
• PubChem CID: 170250800
• Molecular Formula: C32H38IN5O4S
• Molecular Weight: 715.66 g/mol
• Exact Mass: 715.17
• IUPAC Name: 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3(I)CCC(C)(N4CCOCC4)CC3)cccc2n1CC#N
• InChI: InChI=1S/C32H38IN5O4S/c1-31(37-18-20-42-21-19-37)11-13-32(33,14-12-31)36-27-7-4-8-29-26(27)22-24(38(29)17-15-34)6-5-16-35-28-10-9-25(43(3,39)40)23-30(28)41-2/h4,7-10,22-23,35-36H,11-14,16-21H2,1-3H3
• InChIKey: LLHNKEOBLQODIN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile (CID 170250800) is 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3(I)CCC(C)(N4CCOCC4)CC3)cccc2n1CC#N.

What is the InChIKey of 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile?

The InChIKey is LLHNKEOBLQODIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38IN5O4S/c1-31(37-18-20-42-21-19-37)11-13-32(33,14-12-31)36-27-7-4-8-29-26(27)22-24(38(29)17-15-34)6-5-16-35-28-10-9-25(43(3,39)40)23-30(28)41-2/h4,7-10,22-23,35-36H,11-14,16-21H2,1-3H3.

What are the key properties of 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile?

2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile has a molecular weight of 715.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 170250800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).