methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate

C14H14N2O4 — CID 72761189

IUPACmethyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
SMILESCOC(=O)C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O4/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9/h3,5-8,15H,4H2,1-2H3
InChIKeyOPSLBBFWZVMEFI-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.66
Rot. Bonds4

About methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate

methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate (PubChem CID 72761189) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
PubChem CID72761189
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
SMILESCOC(=O)C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O4/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9/h3,5-8,15H,4H2,1-2H3
InChIKeyOPSLBBFWZVMEFI-UHFFFAOYSA-N
XLogP2.66
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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

CID 161108341
CID 161108341
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
CID 3099781
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate?
The IUPAC name of methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate (CID 72761189) is methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate.
What is the SMILES notation for methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate?
The canonical SMILES for methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate is COC(=O)C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate?
The InChIKey is OPSLBBFWZVMEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9/h3,5-8,15H,4H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate?
methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate is sourced from PubChem (CID 72761189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).