N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide

C26H28N4O3S — CID 154649076

IUPACN-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
SMILESCCNCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)CC)cc23)cc1
InChIInChI=1S/C26H28N4O3S/c1-3-27-17-18-10-12-20(13-11-18)28-25(19-8-6-5-7-9-19)24-22-16-21(30-34(32,33)4-2)14-15-23(22)29-26(24)31/h5-16,27,29-31H,3-4,17H2,1-2H3/b28-25+
InChIKeyCXKCCWAWZODKBP-AZPGRJICSA-N
MW476.60 g/mol
LogP4.91
Rot. Bonds9

About N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide

N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide (PubChem CID 154649076) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
PubChem CID154649076
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
SMILESCCNCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)CC)cc23)cc1
InChIInChI=1S/C26H28N4O3S/c1-3-27-17-18-10-12-20(13-11-18)28-25(19-8-6-5-7-9-19)24-22-16-21(30-34(32,33)4-2)14-15-23(22)29-26(24)31/h5-16,27,29-31H,3-4,17H2,1-2H3/b28-25+
InChIKeyCXKCCWAWZODKBP-AZPGRJICSA-N
XLogP4.91
TPSA106.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.91
H-Bond Donors ≤ 54
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-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135696669
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
CID 135530615
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585736
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
5-(2-benzylhydrazinyl)-3-(N-methyl-C-phenylcarbonimidoyl)-1H-indol-2-ol
CID 175737815

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide?
The IUPAC name of N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide (CID 154649076) is N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide?
The canonical SMILES for N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide is CCNCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)CC)cc23)cc1.
What is the InChIKey of N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide?
The InChIKey is CXKCCWAWZODKBP-AZPGRJICSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-3-27-17-18-10-12-20(13-11-18)28-25(19-8-6-5-7-9-19)24-22-16-21(30-34(32,33)4-2)14-15-23(22)29-26(24)31/h5-16,27,29-31H,3-4,17H2,1-2H3/b28-25+.
What are the key properties of N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide?
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide has a molecular weight of 476.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide is sourced from PubChem (CID 154649076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).