2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid

C27H22N2O2 — CID 45268304

IUPAC2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIInChI=1S/C27H22N2O2/c1-27(2,26(30)31)22-11-9-18(10-12-22)24-16-29-25-23(24)14-21(15-28-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-16H,1-2H3,(H,28,29)(H,30,31)
InChIKeyRFCOWWKVWSXJCS-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.41
Rot. Bonds4

About 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid

2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 45268304) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
PubChem CID45268304
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIInChI=1S/C27H22N2O2/c1-27(2,26(30)31)22-11-9-18(10-12-22)24-16-29-25-23(24)14-21(15-28-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-16H,1-2H3,(H,28,29)(H,30,31)
InChIKeyRFCOWWKVWSXJCS-UHFFFAOYSA-N
XLogP6.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid (CID 45268304) is 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1.
What is the InChIKey of 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is RFCOWWKVWSXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-27(2,26(30)31)22-11-9-18(10-12-22)24-16-29-25-23(24)14-21(15-28-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-16H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 406.49 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 45268304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).