(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C18H17N3O — CID 122705584

IUPAC(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C
InChIInChI=1S/C18H17N3O/c1-11-3-4-13(7-12(11)2)15-8-16-14(5-6-17(19)22)9-20-18(16)21-10-15/h3-10H,1-2H3,(H2,19,22)(H,20,21)/b6-5+
InChIKeyKEQJKYNQCZECMW-AATRIKPKSA-N
MW291.35 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 122705584) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID122705584
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C
InChIInChI=1S/C18H17N3O/c1-11-3-4-13(7-12(11)2)15-8-16-14(5-6-17(19)22)9-20-18(16)21-10-15/h3-10H,1-2H3,(H2,19,22)(H,20,21)/b6-5+
InChIKeyKEQJKYNQCZECMW-AATRIKPKSA-N
XLogP3.35
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118254297
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-[4-(5-methylpyridine-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705583
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 144894319
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705573
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-[4-(1,5-dimethylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705578

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 122705584) is (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is Cc1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C.
What is the InChIKey of (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is KEQJKYNQCZECMW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H17N3O/c1-11-3-4-13(7-12(11)2)15-8-16-14(5-6-17(19)22)9-20-18(16)21-10-15/h3-10H,1-2H3,(H2,19,22)(H,20,21)/b6-5+.
What are the key properties of (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 122705584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).