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

C27H27ClF2N3O10P — CID 118330325

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)OCOC(=O)O)ccc12
InChIInChI=1S/C27H27ClF2N3O10P/c1-15(34)20-11-32(22-8-18(5-6-19(20)22)42-14-44(39,40)43-13-41-27(37)38)12-24(35)33-10-17(29)7-23(33)26(36)31-9-16-3-2-4-21(28)25(16)30/h2-6,8,11,17,23H,7,9-10,12-14H2,1H3,(H,31,36)(H,37,38)(H,39,40)/t17-,23+/m1/s1
InChIKeyVOCCRHOZAYBSQR-HXOBKFHXSA-N
MW657.95 g/mol
LogP4.08
Rot. Bonds12

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

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphinic acid (PubChem CID 118330325) has the molecular formula C27H27ClF2N3O10P and a molecular weight of 657.95 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]oxymethyl-(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]oxymethyl-(carboxyoxymethoxy)phosphinic acid
PubChem CID118330325
Molecular FormulaC27H27ClF2N3O10P
Molecular Weight657.95 g/mol
Exact Mass657.11
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)OCOC(=O)O)ccc12
InChIInChI=1S/C27H27ClF2N3O10P/c1-15(34)20-11-32(22-8-18(5-6-19(20)22)42-14-44(39,40)43-13-41-27(37)38)12-24(35)33-10-17(29)7-23(33)26(36)31-9-16-3-2-4-21(28)25(16)30/h2-6,8,11,17,23H,7,9-10,12-14H2,1H3,(H,31,36)(H,37,38)(H,39,40)/t17-,23+/m1/s1
InChIKeyVOCCRHOZAYBSQR-HXOBKFHXSA-N
XLogP4.08
TPSA173.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.95
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]oxymethyl-(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]oxymethyl-(carboxyoxymethoxy)phosphinic acid (CID 118330325) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(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]oxymethyl-(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]oxymethyl-(carboxyoxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=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]oxymethyl-(carboxyoxymethoxy)phosphinic acid?
The InChIKey is VOCCRHOZAYBSQR-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H27ClF2N3O10P/c1-15(34)20-11-32(22-8-18(5-6-19(20)22)42-14-44(39,40)43-13-41-27(37)38)12-24(35)33-10-17(29)7-23(33)26(36)31-9-16-3-2-4-21(28)25(16)30/h2-6,8,11,17,23H,7,9-10,12-14H2,1H3,(H,31,36)(H,37,38)(H,39,40)/t17-,23+/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]oxymethyl-(carboxyoxymethoxy)phosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphinic acid has a molecular weight of 657.95 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 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]oxymethyl-(carboxyoxymethoxy)phosphinic acid is sourced from PubChem (CID 118330325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).