3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide

C28H26BrClN4O3 — CID 91482701

IUPAC3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
SMILESCN(C)C(=O)CN(C(=O)CCBr)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H26BrClN4O3/c1-33(2)25(36)17-34(24(35)14-15-29)21-11-9-20(10-12-21)31-27(18-6-4-3-5-7-18)26-22-13-8-19(30)16-23(22)32-28(26)37/h3-13,16,26H,14-15,17H2,1-2H3,(H,32,37)/b31-27+
InChIKeyNSPREYSBAOGDBX-TVKQRKNISA-N
MW581.90 g/mol
LogP5.40
Rot. Bonds8

About 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide

3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide (PubChem CID 91482701) has the molecular formula C28H26BrClN4O3 and a molecular weight of 581.90 g/mol. Its IUPAC name is 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
PubChem CID91482701
Molecular FormulaC28H26BrClN4O3
Molecular Weight581.90 g/mol
Exact Mass580.09
IUPAC Name3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
SMILESCN(C)C(=O)CN(C(=O)CCBr)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H26BrClN4O3/c1-33(2)25(36)17-34(24(35)14-15-29)21-11-9-20(10-12-21)31-27(18-6-4-3-5-7-18)26-22-13-8-19(30)16-23(22)32-28(26)37/h3-13,16,26H,14-15,17H2,1-2H3,(H,32,37)/b31-27+
InChIKeyNSPREYSBAOGDBX-TVKQRKNISA-N
XLogP5.40
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 90933134
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036
N-(2-aminoethyl)-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 91315699
6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579
6-chloro-3-[N-(4-iodophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91458345
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 90920764
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 91187464
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 90948774
3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 91411024
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 91428906

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide?
The IUPAC name of 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide (CID 91482701) is 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide is CN(C)C(=O)CN(C(=O)CCBr)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide?
The InChIKey is NSPREYSBAOGDBX-TVKQRKNISA-N. The full InChI is InChI=1S/C28H26BrClN4O3/c1-33(2)25(36)17-34(24(35)14-15-29)21-11-9-20(10-12-21)31-27(18-6-4-3-5-7-18)26-22-13-8-19(30)16-23(22)32-28(26)37/h3-13,16,26H,14-15,17H2,1-2H3,(H,32,37)/b31-27+.
What are the key properties of 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide?
3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide has a molecular weight of 581.90 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]propanamide is sourced from PubChem (CID 91482701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).