4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide

C29H30Cl2N4O4S — CID 135925090

IUPAC4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc23)cc1
InChIInChI=1S/C29H30Cl2N4O4S/c1-3-35(4-2)15-14-32-28(36)19-8-10-20(11-9-19)33-17-23-22-16-21(12-13-27(22)34-29(23)37)40(38,39)18-24-25(30)6-5-7-26(24)31/h5-13,16-17,34,37H,3-4,14-15,18H2,1-2H3,(H,32,36)/b33-17+
InChIKeySMECIHURPIBERK-ATZGPIRCSA-N
MW601.56 g/mol
LogP5.98
Rot. Bonds11

About 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide

4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 135925090) has the molecular formula C29H30Cl2N4O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID135925090
Molecular FormulaC29H30Cl2N4O4S
Molecular Weight601.56 g/mol
Exact Mass600.14
IUPAC Name4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc23)cc1
InChIInChI=1S/C29H30Cl2N4O4S/c1-3-35(4-2)15-14-32-28(36)19-8-10-20(11-9-19)33-17-23-22-16-21(12-13-27(22)34-29(23)37)40(38,39)18-24-25(30)6-5-7-26(24)31/h5-13,16-17,34,37H,3-4,14-15,18H2,1-2H3,(H,32,36)/b33-17+
InChIKeySMECIHURPIBERK-ATZGPIRCSA-N
XLogP5.98
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide
CID 72509264
3-[[4-[2-(diethylamino)ethylamino]-3-methylphenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
CID 135605264
3-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 21331733
N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
CID 135843643
7-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
CID 108791770
N-[2-(diethylamino)ethyl]-4-(ethylsulfamoyl)benzamide
CID 26532746
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
N-[2-(diethylamino)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 43007092
methyl 3-[[4-[(2-aminophenyl)carbamoyl]phenyl]iminomethyl]-2-hydroxy-1H-indole-5-carboxylate
CID 135911712
2-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]benzamide
CID 12500967
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 68789497

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide (CID 135925090) is 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc23)cc1.
What is the InChIKey of 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is SMECIHURPIBERK-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4S/c1-3-35(4-2)15-14-32-28(36)19-8-10-20(11-9-19)33-17-23-22-16-21(12-13-27(22)34-29(23)37)40(38,39)18-24-25(30)6-5-7-26(24)31/h5-13,16-17,34,37H,3-4,14-15,18H2,1-2H3,(H,32,36)/b33-17+.
What are the key properties of 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide?
4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 601.56 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 135925090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).