2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid

C24H19N3O2 — CID 45273473

IUPAC2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1
InChIInChI=1S/C24H19N3O2/c1-24(2,23(28)29)19-8-6-16(7-9-19)21-14-27-22-20(21)11-18(13-26-22)17-5-3-4-15(10-17)12-25/h3-11,13-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyLZZNTDQBJFLAPQ-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.13
Rot. Bonds4

About 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid

2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid (PubChem CID 45273473) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
PubChem CID45273473
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1
InChIInChI=1S/C24H19N3O2/c1-24(2,23(28)29)19-8-6-16(7-9-19)21-14-27-22-20(21)11-18(13-26-22)17-5-3-4-15(10-17)12-25/h3-11,13-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyLZZNTDQBJFLAPQ-UHFFFAOYSA-N
XLogP5.13
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
(4-(5-naphthalen-2-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)phenyl)acetic acid
CID 11952989
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid
CID 162676269
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
2-methyl-2-(4-(5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)propanoic acid
CID 45268304
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
2-methyl-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)propanoic acid
CID 45272590
2-(4-(5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)propanoic acid
CID 45273462
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-propan-2-ylbenzoic acid
CID 68778271
2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 68778433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid (CID 45273473) is 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1.
What is the InChIKey of 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is LZZNTDQBJFLAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-24(2,23(28)29)19-8-6-16(7-9-19)21-14-27-22-20(21)11-18(13-26-22)17-5-3-4-15(10-17)12-25/h3-11,13-14H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 381.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45273473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).