ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid

C22H24N2O3 — CID 143178633

IUPACethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid
SMILESC/C=C(\C=C/CC(=O)O)c1c[nH]c2ncc(-c3cccc(O)c3)cc12.CC
InChIInChI=1S/C20H18N2O3.C2H6/c1-2-13(5-4-8-19(24)25)18-12-22-20-17(18)10-15(11-21-20)14-6-3-7-16(23)9-14;1-2/h2-7,9-12,23H,8H2,1H3,(H,21,22)(H,24,25);1-2H3/b5-4-,13-2+;
InChIKeyJDQCXQGEUMPVHW-KXIVTJRNSA-N
MW364.45 g/mol
LogP5.40
Rot. Bonds5

About ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid

ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid (PubChem CID 143178633) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid
PubChem CID143178633
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid
SMILESC/C=C(\C=C/CC(=O)O)c1c[nH]c2ncc(-c3cccc(O)c3)cc12.CC
InChIInChI=1S/C20H18N2O3.C2H6/c1-2-13(5-4-8-19(24)25)18-12-22-20-17(18)10-15(11-21-20)14-6-3-7-16(23)9-14;1-2/h2-7,9-12,23H,8H2,1H3,(H,21,22)(H,24,25);1-2H3/b5-4-,13-2+;
InChIKeyJDQCXQGEUMPVHW-KXIVTJRNSA-N
XLogP5.40
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(E)-hex-3-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 143178876
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CID 59699823
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenol
CID 59699898
N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 126641747
3-[3-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 135983722
5-[3-[2-(3,3-difluoroazetidin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156564782
(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
CID 58087277
2-[5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806364
3-[3-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 59700010
N-butan-2-yl-5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 71013623
5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-ol
CID 133091526
N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide
CID 123870787

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid?
The IUPAC name of ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid (CID 143178633) is ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid.
What is the SMILES notation for ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid?
The canonical SMILES for ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid is C/C=C(\C=C/CC(=O)O)c1c[nH]c2ncc(-c3cccc(O)c3)cc12.CC.
What is the InChIKey of ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid?
The InChIKey is JDQCXQGEUMPVHW-KXIVTJRNSA-N. The full InChI is InChI=1S/C20H18N2O3.C2H6/c1-2-13(5-4-8-19(24)25)18-12-22-20-17(18)10-15(11-21-20)14-6-3-7-16(23)9-14;1-2/h2-7,9-12,23H,8H2,1H3,(H,21,22)(H,24,25);1-2H3/b5-4-,13-2+;.
What are the key properties of ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid?
ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid has a molecular weight of 364.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-[5-(3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 143178633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).