[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C29H31ClF2N3O9P — CID 118330089

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 118330089) has the molecular formula C29H31ClF2N3O9P and a molecular weight of 670.00 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• PubChem CID: 118330089
• Molecular Formula: C29H31ClF2N3O9P
• Molecular Weight: 670.00 g/mol
• Exact Mass: 669.15
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12
• InChI: InChI=1S/C29H31ClF2N3O9P/c1-16(2)44-29(39)42-15-43-45(40,41)20-7-8-21-22(17(3)36)13-34(24(21)10-20)14-26(37)35-12-19(31)9-25(35)28(38)33-11-18-5-4-6-23(30)27(18)32/h4-8,10,13,16,19,25H,9,11-12,14-15H2,1-3H3,(H,33,38)(H,40,41)/t19-,25+/m1/s1
• InChIKey: BKOSCTYBUXWAEK-CLOONOSVSA-N
• XLogP: 4.24
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 118330089) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The InChIKey is BKOSCTYBUXWAEK-CLOONOSVSA-N. The full InChI is InChI=1S/C29H31ClF2N3O9P/c1-16(2)44-29(39)42-15-43-45(40,41)20-7-8-21-22(17(3)36)13-34(24(21)10-20)14-26(37)35-12-19(31)9-25(35)28(38)33-11-18-5-4-6-23(30)27(18)32/h4-8,10,13,16,19,25H,9,11-12,14-15H2,1-3H3,(H,33,38)(H,40,41)/t19-,25+/m1/s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 670.00 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 118330089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).