ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate

C24H24N2O5 — CID 10002213

IUPACethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate
SMILESCCOC(=O)c1c(/C=C(\NC(C)=O)C(=O)OC)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-4-31-24(29)22-19(14-20(23(28)30-3)25-16(2)27)18-12-8-9-13-21(18)26(22)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3,(H,25,27)/b20-14-
InChIKeyOLEAUVFPOUHIDN-ZHZULCJRSA-N
MW420.47 g/mol
LogP3.52
Rot. Bonds7

About ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate

ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate (PubChem CID 10002213) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate
PubChem CID10002213
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate
SMILESCCOC(=O)c1c(/C=C(\NC(C)=O)C(=O)OC)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-4-31-24(29)22-19(14-20(23(28)30-3)25-16(2)27)18-12-8-9-13-21(18)26(22)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3,(H,25,27)/b20-14-
InChIKeyOLEAUVFPOUHIDN-ZHZULCJRSA-N
XLogP3.52
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
CID 156746202
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
CID 15326359
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 4-benzyl-2-(diethylaminomethyl)imidazo[1,2-a]benzimidazole-1-carboxylate
CID 19959692
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate?
The IUPAC name of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate (CID 10002213) is ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate is CCOC(=O)c1c(/C=C(\NC(C)=O)C(=O)OC)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate?
The InChIKey is OLEAUVFPOUHIDN-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-31-24(29)22-19(14-20(23(28)30-3)25-16(2)27)18-12-8-9-13-21(18)26(22)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3,(H,25,27)/b20-14-.
What are the key properties of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate?
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate is sourced from PubChem (CID 10002213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).