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

C31H35ClF2N3O9P — CID 123545089

IUPAC[[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCOP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H35ClF2N3O9P/c1-5-44-47(42,45-17-43-31(41)46-18(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)
InChIKeyTXJLEGLALFKWOR-UHFFFAOYSA-N
MW698.06 g/mol
LogP5.28
Rot. Bonds13

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

[[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 123545089) has the molecular formula C31H35ClF2N3O9P and a molecular weight of 698.06 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID123545089
Molecular FormulaC31H35ClF2N3O9P
Molecular Weight698.06 g/mol
Exact Mass697.18
IUPAC Name[[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCOP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H35ClF2N3O9P/c1-5-44-47(42,45-17-43-31(41)46-18(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)
InChIKeyTXJLEGLALFKWOR-UHFFFAOYSA-N
XLogP5.28
TPSA142.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-methoxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283523
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283555
(1R,3S,4S)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 68283604
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 68283665
(3-acetyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yl)-acetic acid methyl ester
CID 68283689
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 68283699
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5,6-difluoroindole-3-carboxamide
CID 68283716

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 123545089) is [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate is CCOP(=O)(OCOC(=O)OC(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is TXJLEGLALFKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N3O9P/c1-5-44-47(42,45-17-43-31(41)46-18(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).
What are the key properties of [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
[[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 698.06 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 123545089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).