methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate

C28H31ClF2N3O7P — CID 118322282

IUPACmethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate
SMILESCCOP(=O)(OCC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H31ClF2N3O7P/c1-4-40-42(38,41-5-2)19-9-10-20-21(28(37)39-3)15-33(23(20)12-19)16-25(35)34-14-18(30)11-24(34)27(36)32-13-17-7-6-8-22(29)26(17)31/h6-10,12,15,18,24H,4-5,11,13-14,16H2,1-3H3,(H,32,36)/t18-,24+/m1/s1
InChIKeyHAXYMSUGHLEAHV-KOSHJBKYSA-N
MW625.99 g/mol
LogP4.37
Rot. Bonds11

About methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate

methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate (PubChem CID 118322282) has the molecular formula C28H31ClF2N3O7P and a molecular weight of 625.99 g/mol. Its IUPAC name is methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate
PubChem CID118322282
Molecular FormulaC28H31ClF2N3O7P
Molecular Weight625.99 g/mol
Exact Mass625.16
IUPAC Namemethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate
SMILESCCOP(=O)(OCC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H31ClF2N3O7P/c1-4-40-42(38,41-5-2)19-9-10-20-21(28(37)39-3)15-33(23(20)12-19)16-25(35)34-14-18(30)11-24(34)27(36)32-13-17-7-6-8-22(29)26(17)31/h6-10,12,15,18,24H,4-5,11,13-14,16H2,1-3H3,(H,32,36)/t18-,24+/m1/s1
InChIKeyHAXYMSUGHLEAHV-KOSHJBKYSA-N
XLogP4.37
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.99
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate (CID 118322282) is methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate is CCOP(=O)(OCC)c1ccc2c(C(=O)OC)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The InChIKey is HAXYMSUGHLEAHV-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H31ClF2N3O7P/c1-4-40-42(38,41-5-2)19-9-10-20-21(28(37)39-3)15-33(23(20)12-19)16-25(35)34-14-18(30)11-24(34)27(36)32-13-17-7-6-8-22(29)26(17)31/h6-10,12,15,18,24H,4-5,11,13-14,16H2,1-3H3,(H,32,36)/t18-,24+/m1/s1.
What are the key properties of methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate has a molecular weight of 625.99 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate is sourced from PubChem (CID 118322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).