sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

C31H34Cl2N3NaO6 — CID 140513630

About sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (PubChem CID 140513630) has the molecular formula C31H34Cl2N3NaO6 and a molecular weight of 638.52 g/mol. Its IUPAC name is sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
• PubChem CID: 140513630
• Molecular Formula: C31H34Cl2N3NaO6
• Molecular Weight: 638.52 g/mol
• Exact Mass: 637.17
• IUPAC Name: sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
• SMILES: Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)COC(OC3CCC(C(=O)[O-])CC3)N3CCCC3)cc2Cl)c2ccccc21.[Na+]
• InChI: InChI=1S/C31H35Cl2N3O6.Na/c1-35-17-24(23-6-2-3-7-28(23)35)29(38)34-27-16-25(32)20(15-26(27)33)14-21(37)18-41-31(36-12-4-5-13-36)42-22-10-8-19(9-11-22)30(39)40;/h2-3,6-7,15-17,19,22,31H,4-5,8-14,18H2,1H3,(H,34,38)(H,39,40);/q;+1/p-1
• InChIKey: HSTSTAVPYBXLCY-UHFFFAOYSA-M
• XLogP: 1.57
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The IUPAC name of sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (CID 140513630) is sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The canonical SMILES for sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)COC(OC3CCC(C(=O)[O-])CC3)N3CCCC3)cc2Cl)c2ccccc21.[Na+].

What is the InChIKey of sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The InChIKey is HSTSTAVPYBXLCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35Cl2N3O6.Na/c1-35-17-24(23-6-2-3-7-28(23)35)29(38)34-27-16-25(32)20(15-26(27)33)14-21(37)18-41-31(36-12-4-5-13-36)42-22-10-8-19(9-11-22)30(39)40;/h2-3,6-7,15-17,19,22,31H,4-5,8-14,18H2,1H3,(H,34,38)(H,39,40);/q;+1/p-1.

What are the key properties of sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate has a molecular weight of 638.52 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 140513630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).