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

C30H32N4O7S — CID 135487835

IUPACmethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccc4c(c3)OCCO4)c(O)[nH]c2c1
InChIInChI=1S/C30H32N4O7S/c1-33(2)13-14-34(42(4,37)38)22-9-7-21(8-10-22)31-28(19-6-12-25-26(18-19)41-16-15-40-25)27-23-11-5-20(30(36)39-3)17-24(23)32-29(27)35/h5-12,17-18,32,35H,13-16H2,1-4H3/b31-28+
InChIKeyBJTBVZROZRPRGD-CCFHIKDMSA-N
MW592.67 g/mol
LogP3.93
Rot. Bonds9

About 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

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 (PubChem CID 135487835) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135487835
Molecular FormulaC30H32N4O7S
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC Namemethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccc4c(c3)OCCO4)c(O)[nH]c2c1
InChIInChI=1S/C30H32N4O7S/c1-33(2)13-14-34(42(4,37)38)22-9-7-21(8-10-22)31-28(19-6-12-25-26(18-19)41-16-15-40-25)27-23-11-5-20(30(36)39-3)17-24(23)32-29(27)35/h5-12,17-18,32,35H,13-16H2,1-4H3/b31-28+
InChIKeyBJTBVZROZRPRGD-CCFHIKDMSA-N
XLogP3.93
TPSA133.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135507339
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-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838090
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
methyl 3-[N-[4-[acetyl-[2-(methylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838004
N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585772
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 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 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccc4c(c3)OCCO4)c(O)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is BJTBVZROZRPRGD-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-33(2)13-14-34(42(4,37)38)22-9-7-21(8-10-22)31-28(19-6-12-25-26(18-19)41-16-15-40-25)27-23-11-5-20(30(36)39-3)17-24(23)32-29(27)35/h5-12,17-18,32,35H,13-16H2,1-4H3/b31-28+.
What are the key properties of 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?
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 has a molecular weight of 592.67 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135487835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).