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

C28H24N4O — CID 162654806

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C#N)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H24N4O/c1-16-9-21(10-23-15-32(28(33)26(16)23)17(2)19-7-8-19)22-11-24-25(14-31-27(24)30-13-22)20-5-3-18(12-29)4-6-20/h3-6,9-11,13-14,17,19H,7-8,15H2,1-2H3,(H,30,31)/t17-/m0/s1
InChIKeyCLSGBDYZGYJFSD-KRWDZBQOSA-N
MW432.53 g/mol
LogP5.83
Rot. Bonds4

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

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 162654806) has the molecular formula C28H24N4O and a molecular weight of 432.53 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]benzonitrile.

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]benzonitrile
PubChem CID162654806
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C#N)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H24N4O/c1-16-9-21(10-23-15-32(28(33)26(16)23)17(2)19-7-8-19)22-11-24-25(14-31-27(24)30-13-22)20-5-3-18(12-29)4-6-20/h3-6,9-11,13-14,17,19H,7-8,15H2,1-2H3,(H,30,31)/t17-/m0/s1
InChIKeyCLSGBDYZGYJFSD-KRWDZBQOSA-N
XLogP5.83
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]benzonitrile?
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]benzonitrile (CID 162654806) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
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]benzonitrile?
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]benzonitrile is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C#N)cc4)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]benzonitrile?
The InChIKey is CLSGBDYZGYJFSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24N4O/c1-16-9-21(10-23-15-32(28(33)26(16)23)17(2)19-7-8-19)22-11-24-25(14-31-27(24)30-13-22)20-5-3-18(12-29)4-6-20/h3-6,9-11,13-14,17,19H,7-8,15H2,1-2H3,(H,30,31)/t17-/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]benzonitrile?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 432.53 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 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]benzonitrile is sourced from PubChem (CID 162654806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).