(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile

C18H12N4 — CID 140752795

IUPAC(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C18H12N4/c1-20-16(10-19)8-7-14-11-21-18-17(14)9-15(12-22-18)13-5-3-2-4-6-13/h2-6,8-9,11-12H,7H2,(H,21,22)/b16-8-
InChIKeyXABRCUNYVBOQBJ-PXNMLYILSA-N
MW284.32 g/mol
LogP4.10
Rot. Bonds3

About (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile

(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile (PubChem CID 140752795) has the molecular formula C18H12N4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile
PubChem CID140752795
Molecular FormulaC18H12N4
Molecular Weight284.32 g/mol
Exact Mass284.11
IUPAC Name(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C18H12N4/c1-20-16(10-19)8-7-14-11-21-18-17(14)9-15(12-22-18)13-5-3-2-4-6-13/h2-6,8-9,11-12H,7H2,(H,21,22)/b16-8-
InChIKeyXABRCUNYVBOQBJ-PXNMLYILSA-N
XLogP4.10
TPSA56.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 122705616
5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-ol
CID 133091526
(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile
CID 123636002
2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
CID 118267573
2-[5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806364
(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile
CID 118267459
(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
CID 118267462
2-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetamide
CID 90919532
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 86634457
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 58086089
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile (CID 140752795) is (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile is [C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile?
The InChIKey is XABRCUNYVBOQBJ-PXNMLYILSA-N. The full InChI is InChI=1S/C18H12N4/c1-20-16(10-19)8-7-14-11-21-18-17(14)9-15(12-22-18)13-5-3-2-4-6-13/h2-6,8-9,11-12H,7H2,(H,21,22)/b16-8-.
What are the key properties of (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile?
(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile has a molecular weight of 284.32 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile is sourced from PubChem (CID 140752795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).