2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid

C43H44N6O10 — CID 172923558

IUPAC2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
SMILESCCc1c(/C(=N/OC)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.CCc1c(C(=NO)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C22H23N3O5.C21H21N3O5/c1-3-15-20(21(22(23)28)24-29-2)19-16(10-7-11-17(19)30-13-18(26)27)25(15)12-14-8-5-4-6-9-14;1-2-14-19(20(23-28)21(22)27)18-15(9-6-10-16(18)29-12-17(25)26)24(14)11-13-7-4-3-5-8-13/h4-11H,3,12-13H2,1-2H3,(H2,23,28)(H,26,27);3-10,28H,2,11-12H2,1H3,(H2,22,27)(H,25,26)/b24-21-;
InChIKeyNDBQZICBMIFPJD-KKPJOBIBSA-N
MW804.86 g/mol
LogP4.93
Rot. Bonds17

About 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid

2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid (PubChem CID 172923558) has the molecular formula C43H44N6O10 and a molecular weight of 804.86 g/mol. Its IUPAC name is 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
PubChem CID172923558
Molecular FormulaC43H44N6O10
Molecular Weight804.86 g/mol
Exact Mass804.31
IUPAC Name2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
SMILESCCc1c(/C(=N/OC)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.CCc1c(C(=NO)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C22H23N3O5.C21H21N3O5/c1-3-15-20(21(22(23)28)24-29-2)19-16(10-7-11-17(19)30-13-18(26)27)25(15)12-14-8-5-4-6-9-14;1-2-14-19(20(23-28)21(22)27)18-15(9-6-10-16(18)29-12-17(25)26)24(14)11-13-7-4-3-5-8-13/h4-11H,3,12-13H2,1-2H3,(H2,23,28)(H,26,27);3-10,28H,2,11-12H2,1H3,(H2,22,27)(H,25,26)/b24-21-;
InChIKeyNDBQZICBMIFPJD-KKPJOBIBSA-N
XLogP4.93
TPSA243.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
CID 91192628
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;ethyl 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 161457941
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
CID 142170559
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid (CID 172923558) is 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid is CCc1c(/C(=N/OC)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.CCc1c(C(=NO)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid?
The InChIKey is NDBQZICBMIFPJD-KKPJOBIBSA-N. The full InChI is InChI=1S/C22H23N3O5.C21H21N3O5/c1-3-15-20(21(22(23)28)24-29-2)19-16(10-7-11-17(19)30-13-18(26)27)25(15)12-14-8-5-4-6-9-14;1-2-14-19(20(23-28)21(22)27)18-15(9-6-10-16(18)29-12-17(25)26)24(14)11-13-7-4-3-5-8-13/h4-11H,3,12-13H2,1-2H3,(H2,23,28)(H,26,27);3-10,28H,2,11-12H2,1H3,(H2,22,27)(H,25,26)/b24-21-;.
What are the key properties of 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid?
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid has a molecular weight of 804.86 g/mol, XLogP of 4.93, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 172923558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).