4-[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 162651528

IUPAC4-[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(-c4ccc(C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H25N3O3/c1-15-9-20(10-22-14-31(27(32)25(15)22)16(2)17-3-4-17)21-11-23-24(13-30-26(23)29-12-21)18-5-7-19(8-6-18)28(33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H,33,34)/t16-/m0/s1
InChIKeyLZKDMDNRTOJWNA-INIZCTEOSA-N
MW451.53 g/mol
LogP5.66
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]benzoic acid

4-[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 162651528) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 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]benzoic 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]benzoic acid
PubChem CID162651528
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name4-[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(-c4ccc(C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H25N3O3/c1-15-9-20(10-22-14-31(27(32)25(15)22)16(2)17-3-4-17)21-11-23-24(13-30-26(23)29-12-21)18-5-7-19(8-6-18)28(33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H,33,34)/t16-/m0/s1
InChIKeyLZKDMDNRTOJWNA-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 4-[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 4-[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 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 162651528) is 4-[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 4-[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 4-[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(-c4ccc(C(=O)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]benzoic acid?
The InChIKey is LZKDMDNRTOJWNA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-15-9-20(10-22-14-31(27(32)25(15)22)16(2)17-3-4-17)21-11-23-24(13-30-26(23)29-12-21)18-5-7-19(8-6-18)28(33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H,33,34)/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]benzoic acid?
4-[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 4-[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 162651528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).