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

C19H17N3O3 — CID 144657271

IUPAC1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2cc(/C=C/C3=CC(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1
InChIInChI=1S/C19H17N3O3/c1-12-3-6-17(22(24)25)9-14(7-12)4-5-15-8-16-10-18(13(2)23)21-19(16)20-11-15/h3-12H,1-2H3,(H,20,21)/b5-4+
InChIKeyNNPQSFWBJYVYSU-SNAWJCMRSA-N
MW335.36 g/mol
LogP4.07
Rot. Bonds4

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

1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone (PubChem CID 144657271) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone
PubChem CID144657271
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2cc(/C=C/C3=CC(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1
InChIInChI=1S/C19H17N3O3/c1-12-3-6-17(22(24)25)9-14(7-12)4-5-15-8-16-10-18(13(2)23)21-19(16)20-11-15/h3-12H,1-2H3,(H,20,21)/b5-4+
InChIKeyNNPQSFWBJYVYSU-SNAWJCMRSA-N
XLogP4.07
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone with MolForge

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Related Compounds

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
2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 126489395
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
CID 144657224
6-nitro-3aH-benzotriazole
CID 53400542
N-[3-(6-chloro-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465794
5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
N-[4-[2-(4-nitrophenyl)ethenyl]-2-pyridinyl]acetamide
CID 139794873
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]acetamide
CID 169465580
2-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
CID 151041483
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 67228625
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone (CID 144657271) is 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone is CC(=O)c1cc2cc(/C=C/C3=CC(C)C=CC([N+](=O)[O-])=C3)cnc2[nH]1.
What is the InChIKey of 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone?
The InChIKey is NNPQSFWBJYVYSU-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-3-6-17(22(24)25)9-14(7-12)4-5-15-8-16-10-18(13(2)23)21-19(16)20-11-15/h3-12H,1-2H3,(H,20,21)/b5-4+.
What are the key properties of 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone?
1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone has a molecular weight of 335.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 144657271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).