methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate

C26H26ClFN4O6 — CID 123234145

IUPACmethyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(C(N)=O)cn(CC(=O)N3CCCC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H26ClFN4O6/c1-37-23(34)14-38-16-7-8-17-18(25(29)35)12-31(21(17)10-16)13-22(33)32-9-3-6-20(32)26(36)30-11-15-4-2-5-19(27)24(15)28/h2,4-5,7-8,10,12,20H,3,6,9,11,13-14H2,1H3,(H2,29,35)(H,30,36)
InChIKeyAHLNJTMQKHVQPT-UHFFFAOYSA-N
MW544.97 g/mol
LogP2.39
Rot. Bonds9

About methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate

methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate (PubChem CID 123234145) has the molecular formula C26H26ClFN4O6 and a molecular weight of 544.97 g/mol. Its IUPAC name is methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
PubChem CID123234145
Molecular FormulaC26H26ClFN4O6
Molecular Weight544.97 g/mol
Exact Mass544.15
IUPAC Namemethyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(C(N)=O)cn(CC(=O)N3CCCC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H26ClFN4O6/c1-37-23(34)14-38-16-7-8-17-18(25(29)35)12-31(21(17)10-16)13-22(33)32-9-3-6-20(32)26(36)30-11-15-4-2-5-19(27)24(15)28/h2,4-5,7-8,10,12,20H,3,6,9,11,13-14H2,1H3,(H2,29,35)(H,30,36)
InChIKeyAHLNJTMQKHVQPT-UHFFFAOYSA-N
XLogP2.39
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
(2S)-1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130327918
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
CID 130323415
2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123904147
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 130322441
propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118333627
1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123167867
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate?
The IUPAC name of methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate (CID 123234145) is methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate is COC(=O)COc1ccc2c(C(N)=O)cn(CC(=O)N3CCCC3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate?
The InChIKey is AHLNJTMQKHVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O6/c1-37-23(34)14-38-16-7-8-17-18(25(29)35)12-31(21(17)10-16)13-22(33)32-9-3-6-20(32)26(36)30-11-15-4-2-5-19(27)24(15)28/h2,4-5,7-8,10,12,20H,3,6,9,11,13-14H2,1H3,(H2,29,35)(H,30,36).
What are the key properties of methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate?
methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate has a molecular weight of 544.97 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate is sourced from PubChem (CID 123234145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).