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

C26H25ClF2N3O9P — CID 118330327

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)O)ccc12
InChIInChI=1S/C26H25ClF2N3O9P/c1-14(33)19-11-31(21-8-17(5-6-18(19)21)42(38,39)41-13-40-26(36)37)12-23(34)32-10-16(28)7-22(32)25(35)30-9-15-3-2-4-20(27)24(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,35)(H,36,37)(H,38,39)/t16-,22+/m1/s1
InChIKeyZODMTTKPVVQOGW-ZHRRBRCNSA-N
MW627.92 g/mol
LogP3.37
Rot. Bonds10

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

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)phosphinic acid (PubChem CID 118330327) has the molecular formula C26H25ClF2N3O9P and a molecular weight of 627.92 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]-(carboxyoxymethoxy)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]-(carboxyoxymethoxy)phosphinic acid
PubChem CID118330327
Molecular FormulaC26H25ClF2N3O9P
Molecular Weight627.92 g/mol
Exact Mass627.10
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)O)ccc12
InChIInChI=1S/C26H25ClF2N3O9P/c1-14(33)19-11-31(21-8-17(5-6-18(19)21)42(38,39)41-13-40-26(36)37)12-23(34)32-10-16(28)7-22(32)25(35)30-9-15-3-2-4-20(27)24(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,35)(H,36,37)(H,38,39)/t16-,22+/m1/s1
InChIKeyZODMTTKPVVQOGW-ZHRRBRCNSA-N
XLogP3.37
TPSA164.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.92
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-(carboxyoxymethoxy)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]-(carboxyoxymethoxy)phosphinic acid (CID 118330327) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)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]-(carboxyoxymethoxy)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]-(carboxyoxymethoxy)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)O)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]-(carboxyoxymethoxy)phosphinic acid?
The InChIKey is ZODMTTKPVVQOGW-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H25ClF2N3O9P/c1-14(33)19-11-31(21-8-17(5-6-18(19)21)42(38,39)41-13-40-26(36)37)12-23(34)32-10-16(28)7-22(32)25(35)30-9-15-3-2-4-20(27)24(15)29/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,30,35)(H,36,37)(H,38,39)/t16-,22+/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]-(carboxyoxymethoxy)phosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)phosphinic acid has a molecular weight of 627.92 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-(carboxyoxymethoxy)phosphinic acid is sourced from PubChem (CID 118330327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).