ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate

C17H17N3O7 — CID 10090850

IUPACethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C17H17N3O7/c1-4-27-17(23)15-12(8-14(16(22)26-3)18-9(2)21)11-7-10(20(24)25)5-6-13(11)19-15/h5-8,19H,4H2,1-3H3,(H,18,21)/b14-8-
InChIKeyQPPQHHPQBDSMCO-ZSOIEALJSA-N
MW375.34 g/mol
LogP1.90
Rot. Bonds6

About ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate

ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate (PubChem CID 10090850) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
PubChem CID10090850
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Nameethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C17H17N3O7/c1-4-27-17(23)15-12(8-14(16(22)26-3)18-9(2)21)11-7-10(20(24)25)5-6-13(11)19-15/h5-8,19H,4H2,1-3H3,(H,18,21)/b14-8-
InChIKeyQPPQHHPQBDSMCO-ZSOIEALJSA-N
XLogP1.90
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate with MolForge

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Related Compounds

(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate (CID 10090850) is ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C(\NC(C)=O)C(=O)OC.
What is the InChIKey of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate?
The InChIKey is QPPQHHPQBDSMCO-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-4-27-17(23)15-12(8-14(16(22)26-3)18-9(2)21)11-7-10(20(24)25)5-6-13(11)19-15/h5-8,19H,4H2,1-3H3,(H,18,21)/b14-8-.
What are the key properties of ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate?
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 10090850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).