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

C27H27ClF2N3O8P — CID 118324214

IUPAC[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCP(=O)(O)O)ccc12
InChIInChI=1S/C27H27ClF2N3O8P/c1-15(34)20-13-32(22-10-18(5-6-19(20)22)41-25(36)7-8-42(38,39)40)14-24(35)33-12-17(29)9-23(33)27(37)31-11-16-3-2-4-21(28)26(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,37)(H2,38,39,40)/t17-,23+/m1/s1
InChIKeyPAGOJMVYEBYSOC-HXOBKFHXSA-N
MW625.95 g/mol
LogP3.37
Rot. Bonds10

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

[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid (PubChem CID 118324214) has the molecular formula C27H27ClF2N3O8P and a molecular weight of 625.95 g/mol. Its IUPAC name is [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid
PubChem CID118324214
Molecular FormulaC27H27ClF2N3O8P
Molecular Weight625.95 g/mol
Exact Mass625.12
IUPAC Name[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCP(=O)(O)O)ccc12
InChIInChI=1S/C27H27ClF2N3O8P/c1-15(34)20-13-32(22-10-18(5-6-19(20)22)41-25(36)7-8-42(38,39)40)14-24(35)33-12-17(29)9-23(33)27(37)31-11-16-3-2-4-21(28)26(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,37)(H2,38,39,40)/t17-,23+/m1/s1
InChIKeyPAGOJMVYEBYSOC-HXOBKFHXSA-N
XLogP3.37
TPSA155.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.95
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid (CID 118324214) is [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCP(=O)(O)O)ccc12.
What is the InChIKey of [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid?
The InChIKey is PAGOJMVYEBYSOC-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H27ClF2N3O8P/c1-15(34)20-13-32(22-10-18(5-6-19(20)22)41-25(36)7-8-42(38,39)40)14-24(35)33-12-17(29)9-23(33)27(37)31-11-16-3-2-4-21(28)26(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,37)(H2,38,39,40)/t17-,23+/m1/s1.
What are the key properties of [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid?
[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid has a molecular weight of 625.95 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 118324214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).