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

C28H31ClF2N3O7P — CID 123395528

IUPACmethyl 1-[2-[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)N3CC(F)CC3C(=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)
InChIKeyHAXYMSUGHLEAHV-UHFFFAOYSA-N
MW625.99 g/mol
LogP4.37
Rot. Bonds11

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

methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate (PubChem CID 123395528) has the molecular formula C28H31ClF2N3O7P and a molecular weight of 625.99 g/mol. Its IUPAC name is methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate
PubChem CID123395528
Molecular FormulaC28H31ClF2N3O7P
Molecular Weight625.99 g/mol
Exact Mass625.16
IUPAC Namemethyl 1-[2-[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)N3CC(F)CC3C(=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)
InChIKeyHAXYMSUGHLEAHV-UHFFFAOYSA-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'}

Analyze methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611
Methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
CID 3155671
methyl 3-[[(2S,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-5-chlorobenzoate
CID 57520355
(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
Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-methoxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283523
3-acetyl-1-{2-[(1R,3S,5R)-3-(3-chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-5-carboxylic acid methyl ester
CID 68283533
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283541
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 68283552
3-[({(2S,4R)-1-[2-(3-Acetyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carbonyl}-amino)-methyl]-5-chloro-4-fluoro-benzoic acid
CID 68283607
(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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate (CID 123395528) is methyl 1-[2-[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-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[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)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
The InChIKey is HAXYMSUGHLEAHV-UHFFFAOYSA-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).
What are the key properties of methyl 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate?
methyl 1-[2-[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-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindole-3-carboxylate is sourced from PubChem (CID 123395528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).