[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate

C31H35ClF2N3O8P — CID 118330220

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H35ClF2N3O8P/c1-5-46(42,44-17-43-31(41)45-18(2)3)22-9-10-23-24(19(4)38)15-36(26(23)12-22)16-28(39)37-14-21(33)11-27(37)30(40)35-13-20-7-6-8-25(32)29(20)34/h6-10,12,15,18,21,27H,5,11,13-14,16-17H2,1-4H3,(H,35,40)/t21-,27+,46?/m1/s1
InChIKeyRAYNAXHDUBYRTQ-GNYNKXJXSA-N
MW682.06 g/mol
LogP5.35
Rot. Bonds12

About [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 118330220) has the molecular formula C31H35ClF2N3O8P and a molecular weight of 682.06 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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate.

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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID118330220
Molecular FormulaC31H35ClF2N3O8P
Molecular Weight682.06 g/mol
Exact Mass681.18
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H35ClF2N3O8P/c1-5-46(42,44-17-43-31(41)45-18(2)3)22-9-10-23-24(19(4)38)15-36(26(23)12-22)16-28(39)37-14-21(33)11-27(37)30(40)35-13-20-7-6-8-25(32)29(20)34/h6-10,12,15,18,21,27H,5,11,13-14,16-17H2,1-4H3,(H,35,40)/t21-,27+,46?/m1/s1
InChIKeyRAYNAXHDUBYRTQ-GNYNKXJXSA-N
XLogP5.35
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.06
LogP ≤ 55.35
H-Bond Donors ≤ 51
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'}

Analyze [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate?
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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate (CID 118330220) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate.
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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate?
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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate is CCP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is RAYNAXHDUBYRTQ-GNYNKXJXSA-N. The full InChI is InChI=1S/C31H35ClF2N3O8P/c1-5-46(42,44-17-43-31(41)45-18(2)3)22-9-10-23-24(19(4)38)15-36(26(23)12-22)16-28(39)37-14-21(33)11-27(37)30(40)35-13-20-7-6-8-25(32)29(20)34/h6-10,12,15,18,21,27H,5,11,13-14,16-17H2,1-4H3,(H,35,40)/t21-,27+,46?/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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 682.06 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 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]-ethylphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 118330220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).