methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate

C23H25N3O5 — CID 91192628

IUPACmethyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
SMILESCO/N=C(/C(N)=O)c1c(C)n(Cc2ccccc2)c2cccc(OC(C)C(=O)OC)c12
InChIInChI=1S/C23H25N3O5/c1-14-19(21(22(24)27)25-30-4)20-17(26(14)13-16-9-6-5-7-10-16)11-8-12-18(20)31-15(2)23(28)29-3/h5-12,15H,13H2,1-4H3,(H2,24,27)/b25-21+
InChIKeyPULZXXDNJRQTER-NJNXFGOHSA-N
MW423.47 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate

methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate (PubChem CID 91192628) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
PubChem CID91192628
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
SMILESCO/N=C(/C(N)=O)c1c(C)n(Cc2ccccc2)c2cccc(OC(C)C(=O)OC)c12
InChIInChI=1S/C23H25N3O5/c1-14-19(21(22(24)27)25-30-4)20-17(26(14)13-16-9-6-5-7-10-16)11-8-12-18(20)31-15(2)23(28)29-3/h5-12,15H,13H2,1-4H3,(H2,24,27)/b25-21+
InChIKeyPULZXXDNJRQTER-NJNXFGOHSA-N
XLogP2.77
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
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
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid
CID 143459761
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
CID 24950868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate?
The IUPAC name of methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate (CID 91192628) is methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate?
The canonical SMILES for methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate is CO/N=C(/C(N)=O)c1c(C)n(Cc2ccccc2)c2cccc(OC(C)C(=O)OC)c12.
What is the InChIKey of methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate?
The InChIKey is PULZXXDNJRQTER-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14-19(21(22(24)27)25-30-4)20-17(26(14)13-16-9-6-5-7-10-16)11-8-12-18(20)31-15(2)23(28)29-3/h5-12,15H,13H2,1-4H3,(H2,24,27)/b25-21+.
What are the key properties of methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate?
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate has a molecular weight of 423.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate is sourced from PubChem (CID 91192628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).