[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate

C29H26Cl2F2N3O8S+ — CID 140605713

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate (PubChem CID 140605713) has the molecular formula C29H26Cl2F2N3O8S+ and a molecular weight of 685.51 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate
• PubChem CID: 140605713
• Molecular Formula: C29H26Cl2F2N3O8S+
• Molecular Weight: 685.51 g/mol
• Exact Mass: 684.08
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C29H25Cl2F2N3O8S/c1-45(40,41)35-17-5-6-22-19(9-17)27(38)28(39)36(22)13-26(37)43-24(10-18-20(30)11-34-12-21(18)31)16-4-7-23(44-29(32)33)25(8-16)42-14-15-2-3-15/h4-9,11-12,15,24,29,35H,2-3,10,13-14H2,1H3/p+1/t24-/m0/s1
• InChIKey: BGPVPDFTSHGMDQ-DEOSSOPVSA-O
• XLogP: 4.63
• TPSA: 142.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate (CID 140605713) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate is CS(=O)(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate?

The InChIKey is BGPVPDFTSHGMDQ-DEOSSOPVSA-O. The full InChI is InChI=1S/C29H25Cl2F2N3O8S/c1-45(40,41)35-17-5-6-22-19(9-17)27(38)28(39)36(22)13-26(37)43-24(10-18-20(30)11-34-12-21(18)31)16-4-7-23(44-29(32)33)25(8-16)42-14-15-2-3-15/h4-9,11-12,15,24,29,35H,2-3,10,13-14H2,1H3/p+1/t24-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate has a molecular weight of 685.51 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate is sourced from PubChem (CID 140605713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).