N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide

C31H28N4O4S — CID 135696669

IUPACN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C31H28N4O4S/c1-3-28(36)35(2)24-17-14-22(15-18-24)32-30(21-10-6-4-7-11-21)29-26-20-23(16-19-27(26)33-31(29)37)34-40(38,39)25-12-8-5-9-13-25/h4-20,33-34,37H,3H2,1-2H3/b32-30+
InChIKeyFEMISPAMXKLJSH-NHQGMKOOSA-N
MW552.66 g/mol
LogP6.22
Rot. Bonds8

About N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide

N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide (PubChem CID 135696669) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
PubChem CID135696669
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC NameN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C31H28N4O4S/c1-3-28(36)35(2)24-17-14-22(15-18-24)32-30(21-10-6-4-7-11-21)29-26-20-23(16-19-27(26)33-31(29)37)34-40(38,39)25-12-8-5-9-13-25/h4-20,33-34,37H,3H2,1-2H3/b32-30+
InChIKeyFEMISPAMXKLJSH-NHQGMKOOSA-N
XLogP6.22
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
CID 135696664
N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
CID 172829198
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
CID 154649076
2-acetamido-N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135622141
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate
CID 135621997
N-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methyl-1-oxidopiperazin-1-ium-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 172866288
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The IUPAC name of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide (CID 135696669) is N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1.
What is the InChIKey of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The InChIKey is FEMISPAMXKLJSH-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-3-28(36)35(2)24-17-14-22(15-18-24)32-30(21-10-6-4-7-11-21)29-26-20-23(16-19-27(26)33-31(29)37)34-40(38,39)25-12-8-5-9-13-25/h4-20,33-34,37H,3H2,1-2H3/b32-30+.
What are the key properties of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide has a molecular weight of 552.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 135696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).