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

C28H25N3O3 — CID 162653646

IUPAC3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)O)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H25N3O3/c1-15-8-20(10-22-14-31(27(32)25(15)22)16(2)17-6-7-17)21-11-23-24(13-30-26(23)29-12-21)18-4-3-5-19(9-18)28(33)34/h3-5,8-13,16-17H,6-7,14H2,1-2H3,(H,29,30)(H,33,34)/t16-/m0/s1
InChIKeyLANCACHZLHRCMR-INIZCTEOSA-N
MW451.53 g/mol
LogP5.66
Rot. Bonds5

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

3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 162653646) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID162653646
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)O)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H25N3O3/c1-15-8-20(10-22-14-31(27(32)25(15)22)16(2)17-6-7-17)21-11-23-24(13-30-26(23)29-12-21)18-4-3-5-19(9-18)28(33)34/h3-5,8-13,16-17H,6-7,14H2,1-2H3,(H,29,30)(H,33,34)/t16-/m0/s1
InChIKeyLANCACHZLHRCMR-INIZCTEOSA-N
XLogP5.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 162653646) is 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)O)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is LANCACHZLHRCMR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-15-8-20(10-22-14-31(27(32)25(15)22)16(2)17-6-7-17)21-11-23-24(13-30-26(23)29-12-21)18-4-3-5-19(9-18)28(33)34/h3-5,8-13,16-17H,6-7,14H2,1-2H3,(H,29,30)(H,33,34)/t16-/m0/s1.
What are the key properties of 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 451.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 162653646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).