methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C20H19N3O4 — CID 144657283

IUPACmethyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(/C=C/C3=CC(C)(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1
InChIInChI=1S/C20H19N3O4/c1-20(2)7-6-16(23(25)26)9-13(11-20)4-5-14-8-15-10-17(19(24)27-3)22-18(15)21-12-14/h4-12H,1-3H3,(H,21,22)/b5-4+
InChIKeyFQPSZEMJWXSOLT-SNAWJCMRSA-N
MW365.39 g/mol
LogP4.05
Rot. Bonds4

About methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 144657283) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID144657283
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(/C=C/C3=CC(C)(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1
InChIInChI=1S/C20H19N3O4/c1-20(2)7-6-16(23(25)26)9-13(11-20)4-5-14-8-15-10-17(19(24)27-3)22-18(15)21-12-14/h4-12H,1-3H3,(H,21,22)/b5-4+
InChIKeyFQPSZEMJWXSOLT-SNAWJCMRSA-N
XLogP4.05
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 144657283) is methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(/C=C/C3=CC(C)(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1.
What is the InChIKey of methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FQPSZEMJWXSOLT-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-20(2)7-6-16(23(25)26)9-13(11-20)4-5-14-8-15-10-17(19(24)27-3)22-18(15)21-12-14/h4-12H,1-3H3,(H,21,22)/b5-4+.
What are the key properties of methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-(3,3-dimethyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 144657283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).