(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C19H16N4O3 — CID 71943403

IUPAC(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H16N4O3/c24-19(15-4-1-2-6-17(15)23(25)26)22-10-7-13(8-11-22)16-12-21-18-14(16)5-3-9-20-18/h1-7,9,12H,8,10-11H2,(H,20,21)
InChIKeyJNUKFZITQYYDPK-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.40
Rot. Bonds3

About (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 71943403) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID71943403
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H16N4O3/c24-19(15-4-1-2-6-17(15)23(25)26)22-10-7-13(8-11-22)16-12-21-18-14(16)5-3-9-20-18/h1-7,9,12H,8,10-11H2,(H,20,21)
InChIKeyJNUKFZITQYYDPK-UHFFFAOYSA-N
XLogP3.40
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.40
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'}

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Related Compounds

4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10H-acridin-9-one
CID 154841341
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzamide
CID 75466601
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(3,4-difluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24632252
(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 94618413
1-[5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 42032790
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167753472
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24676151
4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 55506969
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N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68708626

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 71943403) is (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1ccccc1[N+](=O)[O-])N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is JNUKFZITQYYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-19(15-4-1-2-6-17(15)23(25)26)22-10-7-13(8-11-22)16-12-21-18-14(16)5-3-9-20-18/h1-7,9,12H,8,10-11H2,(H,20,21).
What are the key properties of (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 348.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 71943403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).