methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C28H28N4O6S — CID 135837775

IUPACmethyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)OC)ccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C28H28N4O6S/c1-4-29-24(33)17-32(39(3,36)37)21-13-11-20(12-14-21)30-26(18-8-6-5-7-9-18)25-22-15-10-19(28(35)38-2)16-23(22)31-27(25)34/h5-16,31,34H,4,17H2,1-3H3,(H,29,33)/b30-26+
InChIKeyWCTNRLMABUQSKH-URGPHPNLSA-N
MW548.62 g/mol
LogP3.73
Rot. Bonds9

About methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837775) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135837775
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Namemethyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)OC)ccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C28H28N4O6S/c1-4-29-24(33)17-32(39(3,36)37)21-13-11-20(12-14-21)30-26(18-8-6-5-7-9-18)25-22-15-10-19(28(35)38-2)16-23(22)31-27(25)34/h5-16,31,34H,4,17H2,1-3H3,(H,29,33)/b30-26+
InChIKeyWCTNRLMABUQSKH-URGPHPNLSA-N
XLogP3.73
TPSA141.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate with MolForge

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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-(dimethylamino)ethyl-propan-2-ylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837671
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135487835
methyl 3-[N-[4-[acetyl-[2-(methylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838004
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870
ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 171391929
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837774
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 151354851

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837775) is methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CCNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)OC)ccc23)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is WCTNRLMABUQSKH-URGPHPNLSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-4-29-24(33)17-32(39(3,36)37)21-13-11-20(12-14-21)30-26(18-8-6-5-7-9-18)25-22-15-10-19(28(35)38-2)16-23(22)31-27(25)34/h5-16,31,34H,4,17H2,1-3H3,(H,29,33)/b30-26+.
What are the key properties of methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).