2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide

C26H27N5O4S — CID 135621981

IUPAC2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cccc(/N=C(\c2ccc(CN)cc2)c2c(O)[nH]c3ccccc23)c1)S(C)(=O)=O
InChIInChI=1S/C26H27N5O4S/c1-28-23(32)16-31(36(2,34)35)20-7-5-6-19(14-20)29-25(18-12-10-17(15-27)11-13-18)24-21-8-3-4-9-22(21)30-26(24)33/h3-14,30,33H,15-16,27H2,1-2H3,(H,28,32)/b29-25+
InChIKeyAFXQGMZYOLCXPL-XLVZBRSZSA-N
MW505.60 g/mol
LogP3.01
Rot. Bonds8

About 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide

2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (PubChem CID 135621981) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
PubChem CID135621981
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cccc(/N=C(\c2ccc(CN)cc2)c2c(O)[nH]c3ccccc23)c1)S(C)(=O)=O
InChIInChI=1S/C26H27N5O4S/c1-28-23(32)16-31(36(2,34)35)20-7-5-6-19(14-20)29-25(18-12-10-17(15-27)11-13-18)24-21-8-3-4-9-22(21)30-26(24)33/h3-14,30,33H,15-16,27H2,1-2H3,(H,28,32)/b29-25+
InChIKeyAFXQGMZYOLCXPL-XLVZBRSZSA-N
XLogP3.01
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585772
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775
N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 151354851
N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The IUPAC name of 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (CID 135621981) is 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The canonical SMILES for 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is CNC(=O)CN(c1cccc(/N=C(\c2ccc(CN)cc2)c2c(O)[nH]c3ccccc23)c1)S(C)(=O)=O.
What is the InChIKey of 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The InChIKey is AFXQGMZYOLCXPL-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-28-23(32)16-31(36(2,34)35)20-7-5-6-19(14-20)29-25(18-12-10-17(15-27)11-13-18)24-21-8-3-4-9-22(21)30-26(24)33/h3-14,30,33H,15-16,27H2,1-2H3,(H,28,32)/b29-25+.
What are the key properties of 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide has a molecular weight of 505.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is sourced from PubChem (CID 135621981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).