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

C27H26N4O3S — CID 162656372

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(S(N)(=O)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H26N4O3S/c1-15-9-19(10-21-14-31(27(32)25(15)21)16(2)17-3-4-17)20-11-23-24(13-30-26(23)29-12-20)18-5-7-22(8-6-18)35(28,33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H2,28,33,34)/t16-/m0/s1
InChIKeyQXAYVDUNAMGXAL-INIZCTEOSA-N
MW486.60 g/mol
LogP4.61
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]benzenesulfonamide

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide (PubChem CID 162656372) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 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]benzenesulfonamide.

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]benzenesulfonamide
PubChem CID162656372
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(S(N)(=O)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H26N4O3S/c1-15-9-19(10-21-14-31(27(32)25(15)21)16(2)17-3-4-17)20-11-23-24(13-30-26(23)29-12-20)18-5-7-22(8-6-18)35(28,33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H2,28,33,34)/t16-/m0/s1
InChIKeyQXAYVDUNAMGXAL-INIZCTEOSA-N
XLogP4.61
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]benzenesulfonamide?
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]benzenesulfonamide (CID 162656372) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide.
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]benzenesulfonamide?
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]benzenesulfonamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(S(N)(=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]benzenesulfonamide?
The InChIKey is QXAYVDUNAMGXAL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-15-9-19(10-21-14-31(27(32)25(15)21)16(2)17-3-4-17)20-11-23-24(13-30-26(23)29-12-20)18-5-7-22(8-6-18)35(28,33)34/h5-13,16-17H,3-4,14H2,1-2H3,(H,29,30)(H2,28,33,34)/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]benzenesulfonamide?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide has a molecular weight of 486.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]benzenesulfonamide is sourced from PubChem (CID 162656372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).