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

C31H31N3O3 — CID 162654623

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-ylbenzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(C)C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C31H31N3O3/c1-16(2)25-11-20(7-8-24(25)31(36)37)27-14-33-29-26(27)12-22(13-32-29)21-9-17(3)28-23(10-21)15-34(30(28)35)18(4)19-5-6-19/h7-14,16,18-19H,5-6,15H2,1-4H3,(H,32,33)(H,36,37)/t18-/m0/s1
InChIKeyYFBRJVUJJZPTCH-SFHVURJKSA-N
MW493.61 g/mol
LogP6.78
Rot. Bonds6

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

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162654623) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 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-propan-2-ylbenzoic 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-propan-2-ylbenzoic acid
PubChem CID162654623
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-ylbenzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(C)C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C31H31N3O3/c1-16(2)25-11-20(7-8-24(25)31(36)37)27-14-33-29-26(27)12-22(13-32-29)21-9-17(3)28-23(10-21)15-34(30(28)35)18(4)19-5-6-19/h7-14,16,18-19H,5-6,15H2,1-4H3,(H,32,33)(H,36,37)/t18-/m0/s1
InChIKeyYFBRJVUJJZPTCH-SFHVURJKSA-N
XLogP6.78
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.78
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-propan-2-ylbenzoic 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-propan-2-ylbenzoic 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-propan-2-ylbenzoic acid (CID 162654623) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-ylbenzoic 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-propan-2-ylbenzoic 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-propan-2-ylbenzoic acid is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(C)C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
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-propan-2-ylbenzoic acid?
The InChIKey is YFBRJVUJJZPTCH-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-16(2)25-11-20(7-8-24(25)31(36)37)27-14-33-29-26(27)12-22(13-32-29)21-9-17(3)28-23(10-21)15-34(30(28)35)18(4)19-5-6-19/h7-14,16,18-19H,5-6,15H2,1-4H3,(H,32,33)(H,36,37)/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-propan-2-ylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 493.61 g/mol, XLogP of 6.78, 6 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-propan-2-ylbenzoic acid is sourced from PubChem (CID 162654623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).