3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine

C16H15N3O2 — CID 11843374

IUPAC3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCc1cn(CCc2ccc([N+](=O)[O-])cc2)c2ncccc12
InChIInChI=1S/C16H15N3O2/c1-12-11-18(16-15(12)3-2-9-17-16)10-8-13-4-6-14(7-5-13)19(20)21/h2-7,9,11H,8,10H2,1H3
InChIKeySCWQNYSTMOKVNV-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.50
Rot. Bonds4

About 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine

3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine (PubChem CID 11843374) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine
PubChem CID11843374
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCc1cn(CCc2ccc([N+](=O)[O-])cc2)c2ncccc12
InChIInChI=1S/C16H15N3O2/c1-12-11-18(16-15(12)3-2-9-17-16)10-8-13-4-6-14(7-5-13)19(20)21/h2-7,9,11H,8,10H2,1H3
InChIKeySCWQNYSTMOKVNV-UHFFFAOYSA-N
XLogP3.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
CID 114585486
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
CID 169173133
ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
CID 14490470
5-methyl-7-nitroquinoline
CID 825902

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine (CID 11843374) is 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine is Cc1cn(CCc2ccc([N+](=O)[O-])cc2)c2ncccc12.
What is the InChIKey of 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The InChIKey is SCWQNYSTMOKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-11-18(16-15(12)3-2-9-17-16)10-8-13-4-6-14(7-5-13)19(20)21/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine?
3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine has a molecular weight of 281.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11843374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).