N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide

C31H25BrN4O4S — CID 3880581

IUPACN'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2CC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H25BrN4O4S/c1-19-10-12-20(13-11-19)29-28(25-8-4-5-9-26(25)33-29)30-23-6-2-3-7-24(23)31(38)36(30)18-27(37)34-35-41(39,40)22-16-14-21(32)15-17-22/h2-17,30,33,35H,18H2,1H3,(H,34,37)
InChIKeyJPTLARKMYVHEED-UHFFFAOYSA-N
MW629.54 g/mol
LogP5.46
Rot. Bonds7

About N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide

N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide (PubChem CID 3880581) has the molecular formula C31H25BrN4O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide
PubChem CID3880581
Molecular FormulaC31H25BrN4O4S
Molecular Weight629.54 g/mol
Exact Mass628.08
IUPAC NameN'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2CC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H25BrN4O4S/c1-19-10-12-20(13-11-19)29-28(25-8-4-5-9-26(25)33-29)30-23-6-2-3-7-24(23)31(38)36(30)18-27(37)34-35-41(39,40)22-16-14-21(32)15-17-22/h2-17,30,33,35H,18H2,1H3,(H,34,37)
InChIKeyJPTLARKMYVHEED-UHFFFAOYSA-N
XLogP5.46
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N'-phenylacetohydrazide
CID 3975387
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]propanehydrazide
CID 3464828
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide?
The IUPAC name of N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide (CID 3880581) is N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide.
What is the SMILES notation for N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide?
The canonical SMILES for N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2CC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide?
The InChIKey is JPTLARKMYVHEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4O4S/c1-19-10-12-20(13-11-19)29-28(25-8-4-5-9-26(25)33-29)30-23-6-2-3-7-24(23)31(38)36(30)18-27(37)34-35-41(39,40)22-16-14-21(32)15-17-22/h2-17,30,33,35H,18H2,1H3,(H,34,37).
What are the key properties of N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide?
N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide has a molecular weight of 629.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)sulfonyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetohydrazide is sourced from PubChem (CID 3880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).