(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid

C14H12N2O6 — CID 98007479

IUPAC(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C\C(=O)O
InChIInChI=1S/C14H12N2O6/c1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13/h3-7,15H,2H2,1H3,(H,17,18)/b6-4-
InChIKeyDAKYHZYBCBZETG-XQRVVYSFSA-N
MW304.26 g/mol
LogP2.35
Rot. Bonds5

About (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid

(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 98007479) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
PubChem CID98007479
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C\C(=O)O
InChIInChI=1S/C14H12N2O6/c1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13/h3-7,15H,2H2,1H3,(H,17,18)/b6-4-
InChIKeyDAKYHZYBCBZETG-XQRVVYSFSA-N
XLogP2.35
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
CID 10090850
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid (CID 98007479) is (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid is CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C\C(=O)O.
What is the InChIKey of (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is DAKYHZYBCBZETG-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13/h3-7,15H,2H2,1H3,(H,17,18)/b6-4-.
What are the key properties of (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid?
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 304.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 98007479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).