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

C29H27N3O3 — CID 162670725

IUPAC5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc1C(=O)O
InChIInChI=1S/C29H27N3O3/c1-15-4-5-19(10-23(15)29(34)35)25-13-31-27-24(25)11-21(12-30-27)20-8-16(2)26-22(9-20)14-32(28(26)33)17(3)18-6-7-18/h4-5,8-13,17-18H,6-7,14H2,1-3H3,(H,30,31)(H,34,35)/t17-/m0/s1
InChIKeyUPVUGQPVGJHADN-KRWDZBQOSA-N
MW465.55 g/mol
LogP5.97
Rot. Bonds5

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

5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 162670725) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID162670725
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc1C(=O)O
InChIInChI=1S/C29H27N3O3/c1-15-4-5-19(10-23(15)29(34)35)25-13-31-27-24(25)11-21(12-30-27)20-8-16(2)26-22(9-20)14-32(28(26)33)17(3)18-6-7-18/h4-5,8-13,17-18H,6-7,14H2,1-3H3,(H,30,31)(H,34,35)/t17-/m0/s1
InChIKeyUPVUGQPVGJHADN-KRWDZBQOSA-N
XLogP5.97
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (CID 162670725) is 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is Cc1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc1C(=O)O.
What is the InChIKey of 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is UPVUGQPVGJHADN-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-15-4-5-19(10-23(15)29(34)35)25-13-31-27-24(25)11-21(12-30-27)20-8-16(2)26-22(9-20)14-32(28(26)33)17(3)18-6-7-18/h4-5,8-13,17-18H,6-7,14H2,1-3H3,(H,30,31)(H,34,35)/t17-/m0/s1.
What are the key properties of 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162670725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).