ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate

C25H23N3O5S — CID 135621997

IUPACethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O5S/c1-2-33-22(29)16-26-34(31,32)19-14-12-18(13-15-19)27-24(17-8-4-3-5-9-17)23-20-10-6-7-11-21(20)28-25(23)30/h3-15,26,28,30H,2,16H2,1H3/b27-24+
InChIKeyDTUALSPKRDMQGP-SOYKGTTHSA-N
MW477.54 g/mol
LogP3.88
Rot. Bonds8

About ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate

ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate (PubChem CID 135621997) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate
PubChem CID135621997
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Nameethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O5S/c1-2-33-22(29)16-26-34(31,32)19-14-12-18(13-15-19)27-24(17-8-4-3-5-9-17)23-20-10-6-7-11-21(20)28-25(23)30/h3-15,26,28,30H,2,16H2,1H3/b27-24+
InChIKeyDTUALSPKRDMQGP-SOYKGTTHSA-N
XLogP3.88
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.88
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

N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
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
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135696669
acetic acid;4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenecarboximidamide
CID 135415860
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
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 ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate (CID 135621997) is ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate?
The InChIKey is DTUALSPKRDMQGP-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-2-33-22(29)16-26-34(31,32)19-14-12-18(13-15-19)27-24(17-8-4-3-5-9-17)23-20-10-6-7-11-21(20)28-25(23)30/h3-15,26,28,30H,2,16H2,1H3/b27-24+.
What are the key properties of ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate?
ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate has a molecular weight of 477.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 135621997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).