4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid

C30H29N3O3 — CID 162654673

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc(C)c1C(=O)O
InChIInChI=1S/C30H29N3O3/c1-15-8-21(9-16(2)26(15)30(35)36)25-13-32-28-24(25)11-22(12-31-28)20-7-17(3)27-23(10-20)14-33(29(27)34)18(4)19-5-6-19/h7-13,18-19H,5-6,14H2,1-4H3,(H,31,32)(H,35,36)/t18-/m0/s1
InChIKeyMGYWHESNJLSJPT-SFHVURJKSA-N
MW479.58 g/mol
LogP6.27
Rot. Bonds5

About 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid (PubChem CID 162654673) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid
PubChem CID162654673
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc(C)c1C(=O)O
InChIInChI=1S/C30H29N3O3/c1-15-8-21(9-16(2)26(15)30(35)36)25-13-32-28-24(25)11-22(12-31-28)20-7-17(3)27-23(10-20)14-33(29(27)34)18(4)19-5-6-19/h7-13,18-19H,5-6,14H2,1-4H3,(H,31,32)(H,35,36)/t18-/m0/s1
InChIKeyMGYWHESNJLSJPT-SFHVURJKSA-N
XLogP6.27
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid (CID 162654673) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid is Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc(C)c1C(=O)O.
What is the InChIKey of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid?
The InChIKey is MGYWHESNJLSJPT-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-15-8-21(9-16(2)26(15)30(35)36)25-13-32-28-24(25)11-22(12-31-28)20-7-17(3)27-23(10-20)14-33(29(27)34)18(4)19-5-6-19/h7-13,18-19H,5-6,14H2,1-4H3,(H,31,32)(H,35,36)/t18-/m0/s1.
What are the key properties of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 162654673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).