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

C28H26N4O2 — CID 162647624

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H26N4O2/c1-15-9-20(10-22-14-32(28(34)25(15)22)16(2)17-3-4-17)21-11-23-24(13-31-27(23)30-12-21)18-5-7-19(8-6-18)26(29)33/h5-13,16-17H,3-4,14H2,1-2H3,(H2,29,33)(H,30,31)/t16-/m0/s1
InChIKeyOCAIGYSNGUQZOI-INIZCTEOSA-N
MW450.54 g/mol
LogP5.06
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]benzamide

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 162647624) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 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]benzamide.

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]benzamide
PubChem CID162647624
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H26N4O2/c1-15-9-20(10-22-14-32(28(34)25(15)22)16(2)17-3-4-17)21-11-23-24(13-31-27(23)30-12-21)18-5-7-19(8-6-18)26(29)33/h5-13,16-17H,3-4,14H2,1-2H3,(H2,29,33)(H,30,31)/t16-/m0/s1
InChIKeyOCAIGYSNGUQZOI-INIZCTEOSA-N
XLogP5.06
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
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]benzamide?
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]benzamide (CID 162647624) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
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]benzamide?
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]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)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]benzamide?
The InChIKey is OCAIGYSNGUQZOI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-15-9-20(10-22-14-32(28(34)25(15)22)16(2)17-3-4-17)21-11-23-24(13-31-27(23)30-12-21)18-5-7-19(8-6-18)26(29)33/h5-13,16-17H,3-4,14H2,1-2H3,(H2,29,33)(H,30,31)/t16-/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]benzamide?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 5.06, 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]benzamide is sourced from PubChem (CID 162647624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).