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

C27H28N4O6S — CID 135585772

IUPAC2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1)S(C)(=O)=O
InChIInChI=1S/C27H28N4O6S/c1-28-24(32)16-31(38(4,34)35)19-12-10-18(11-13-19)29-26(17-8-6-5-7-9-17)25-20-14-22(36-2)23(37-3)15-21(20)30-27(25)33/h5-15,30,33H,16H2,1-4H3,(H,28,32)/b29-26+
InChIKeyHKKYCKLOYZGSEG-PBBVDAKRSA-N
MW536.61 g/mol
LogP3.57
Rot. Bonds9

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

2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (PubChem CID 135585772) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
PubChem CID135585772
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Name2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1)S(C)(=O)=O
InChIInChI=1S/C27H28N4O6S/c1-28-24(32)16-31(38(4,34)35)19-12-10-18(11-13-19)29-26(17-8-6-5-7-9-17)25-20-14-22(36-2)23(37-3)15-21(20)30-27(25)33/h5-15,30,33H,16H2,1-4H3,(H,28,32)/b29-26+
InChIKeyHKKYCKLOYZGSEG-PBBVDAKRSA-N
XLogP3.57
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.57
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-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775
2-[3-[[[4-(aminomethyl)phenyl]-(2-hydroxy-1H-indol-3-yl)methylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135621981
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 151354851
2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
CID 135585858
methyl 3-[N-[4-[2-(dimethylamino)ethyl-propan-2-ylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837671
N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
5,6-dimethoxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585790
5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585736
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The IUPAC name of 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide (CID 135585772) is 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is CNC(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
The InChIKey is HKKYCKLOYZGSEG-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-28-24(32)16-31(38(4,34)35)19-12-10-18(11-13-19)29-26(17-8-6-5-7-9-17)25-20-14-22(36-2)23(37-3)15-21(20)30-27(25)33/h5-15,30,33H,16H2,1-4H3,(H,28,32)/b29-26+.
What are the key properties of 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide?
2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide has a molecular weight of 536.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide is sourced from PubChem (CID 135585772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).