3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid

C24H18N2O4 — CID 67006154

IUPAC3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(C=CC(=O)O)c4)c23)c1
InChIInChI=1S/C24H18N2O4/c1-30-18-7-3-6-17(13-18)23(29)20-14-26-24-22(20)19(10-11-25-24)16-5-2-4-15(12-16)8-9-21(27)28/h2-14H,1H3,(H,25,26)(H,27,28)
InChIKeyPZUFLUYJFPQXQG-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.57
Rot. Bonds6

About 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid

3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid (PubChem CID 67006154) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
PubChem CID67006154
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(C=CC(=O)O)c4)c23)c1
InChIInChI=1S/C24H18N2O4/c1-30-18-7-3-6-17(13-18)23(29)20-14-26-24-22(20)19(10-11-25-24)16-5-2-4-15(12-16)8-9-21(27)28/h2-14H,1H3,(H,25,26)(H,27,28)
InChIKeyPZUFLUYJFPQXQG-UHFFFAOYSA-N
XLogP4.57
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143071850
3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006426
1-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]propan-2-one
CID 58086102
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone
CID 58086473
(3-hydroxyphenyl)-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385108
(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384757
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
ethyl 4-[3-[(E)-4-(3-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 149454313
(5-fluoro-2-methylphenyl)-[4-(3-methylsulfinylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384660
(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 69271811
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 115512615

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid (CID 67006154) is 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid is COc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(C=CC(=O)O)c4)c23)c1.
What is the InChIKey of 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is PZUFLUYJFPQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-30-18-7-3-6-17(13-18)23(29)20-14-26-24-22(20)19(10-11-25-24)16-5-2-4-15(12-16)8-9-21(27)28/h2-14H,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67006154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).