(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C20H21N3O — CID 122705573

IUPAC(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(C)C)c1
InChIInChI=1S/C20H21N3O/c1-12(2)15-6-13(3)7-16(8-15)17-9-18-14(4-5-19(21)24)10-22-20(18)23-11-17/h4-12H,1-3H3,(H2,21,24)(H,22,23)/b5-4+
InChIKeyJUKMXALJVLBBGU-SNAWJCMRSA-N
MW319.41 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 122705573) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID122705573
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(C)C)c1
InChIInChI=1S/C20H21N3O/c1-12(2)15-6-13(3)7-16(8-15)17-9-18-14(4-5-19(21)24)10-22-20(18)23-11-17/h4-12H,1-3H3,(H2,21,24)(H,22,23)/b5-4+
InChIKeyJUKMXALJVLBBGU-SNAWJCMRSA-N
XLogP4.16
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.16
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

(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705566
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
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
(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-(5-methylpyridine-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705583
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 118264207
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267319

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 122705573) is (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(C)C)c1.
What is the InChIKey of (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is JUKMXALJVLBBGU-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21N3O/c1-12(2)15-6-13(3)7-16(8-15)17-9-18-14(4-5-19(21)24)10-22-20(18)23-11-17/h4-12H,1-3H3,(H2,21,24)(H,22,23)/b5-4+.
What are the key properties of (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 122705573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).