2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide

C29H32N4O6S — CID 135585795

IUPAC2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)NC)S(C)(=O)=O)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C29H32N4O6S/c1-5-38-24-16-22-23(17-25(24)39-6-2)32-29(35)27(22)28(19-10-8-7-9-11-19)31-20-12-14-21(15-13-20)33(40(4,36)37)18-26(34)30-3/h7-17,32,35H,5-6,18H2,1-4H3,(H,30,34)/b31-28+
InChIKeyNEPHROGMCAXAMW-CCFHIKDMSA-N
MW564.66 g/mol
LogP4.35
Rot. Bonds11

About 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide

2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (PubChem CID 135585795) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
PubChem CID135585795
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)NC)S(C)(=O)=O)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C29H32N4O6S/c1-5-38-24-16-22-23(17-25(24)39-6-2)32-29(35)27(22)28(19-10-8-7-9-11-19)31-20-12-14-21(15-13-20)33(40(4,36)37)18-26(34)30-3/h7-17,32,35H,5-6,18H2,1-4H3,(H,30,34)/b31-28+
InChIKeyNEPHROGMCAXAMW-CCFHIKDMSA-N
XLogP4.35
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775
2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
CID 135585858
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585736
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
CID 135585817
2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135621981
N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585765
methyl 3-[N-[4-[2-(dimethylamino)ethyl-propan-2-ylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837671
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The IUPAC name of 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (CID 135585795) is 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)NC)S(C)(=O)=O)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The InChIKey is NEPHROGMCAXAMW-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-5-38-24-16-22-23(17-25(24)39-6-2)32-29(35)27(22)28(19-10-8-7-9-11-19)31-20-12-14-21(15-13-20)33(40(4,36)37)18-26(34)30-3/h7-17,32,35H,5-6,18H2,1-4H3,(H,30,34)/b31-28+.
What are the key properties of 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide has a molecular weight of 564.66 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is sourced from PubChem (CID 135585795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).