[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate

C35H38Cl2F2N4O9S — CID 86681746

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate (PubChem CID 86681746) has the molecular formula C35H38Cl2F2N4O9S and a molecular weight of 799.68 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate
• PubChem CID: 86681746
• Molecular Formula: C35H38Cl2F2N4O9S
• Molecular Weight: 799.68 g/mol
• Exact Mass: 798.17
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate
• SMILES: CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)CC(=O)N2CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C35H38Cl2F2N4O9S/c1-53(47,48)43(9-8-40-10-12-49-13-11-40)25-5-6-29-24(14-25)16-33(44)42(29)20-34(45)51-31(17-26-27(36)18-41(46)19-28(26)37)23-4-7-30(52-35(38)39)32(15-23)50-21-22-2-3-22/h4-7,14-15,18-19,22,31,35H,2-3,8-13,16-17,20-21H2,1H3/t31-/m0/s1
• InChIKey: UVOWVRBSLQPIJE-HKBQPEDESA-N
• XLogP: 4.53
• TPSA: 141.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate (CID 86681746) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate is CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)CC(=O)N2CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate?

The InChIKey is UVOWVRBSLQPIJE-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38Cl2F2N4O9S/c1-53(47,48)43(9-8-40-10-12-49-13-11-40)25-5-6-29-24(14-25)16-33(44)42(29)20-34(45)51-31(17-26-27(36)18-41(46)19-28(26)37)23-4-7-30(52-35(38)39)32(15-23)50-21-22-2-3-22/h4-7,14-15,18-19,22,31,35H,2-3,8-13,16-17,20-21H2,1H3/t31-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate has a molecular weight of 799.68 g/mol, XLogP of 4.53, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate is sourced from PubChem (CID 86681746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).