ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C30H34N4O6S — CID 171391929

IUPACethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;
InChIKeyWXDMCDZYYMOWDT-XWNIEBHWSA-N
MW578.69 g/mol
LogP4.48
Rot. Bonds6

About ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 171391929) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID171391929
Molecular FormulaC30H34N4O6S
Molecular Weight578.69 g/mol
Exact Mass578.22
IUPAC Nameethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;
InChIKeyWXDMCDZYYMOWDT-XWNIEBHWSA-N
XLogP4.48
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 136592418
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
5,6-dimethoxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585790
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043
methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137003765
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
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 171391929) is ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is WXDMCDZYYMOWDT-XWNIEBHWSA-N. The full InChI is InChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;.
What are the key properties of ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 171391929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).