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

C31H34N4O5 — CID 135585858

IUPAC2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C31H34N4O5/c1-6-39-26-17-24-25(18-27(26)40-7-2)33-31(38)29(24)30(21-11-9-8-10-12-21)32-22-13-15-23(16-14-22)35(20(3)36)19-28(37)34(4)5/h8-18,33,38H,6-7,19H2,1-5H3/b32-30+
InChIKeyUNHZDTRXRDYJMM-NHQGMKOOSA-N
MW542.64 g/mol
LogP5.28
Rot. Bonds10

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

2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide (PubChem CID 135585858) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
PubChem CID135585858
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C31H34N4O5/c1-6-39-26-17-24-25(18-27(26)40-7-2)33-31(38)29(24)30(21-11-9-8-10-12-21)32-22-13-15-23(16-14-22)35(20(3)36)19-28(37)34(4)5/h8-18,33,38H,6-7,19H2,1-5H3/b32-30+
InChIKeyUNHZDTRXRDYJMM-NHQGMKOOSA-N
XLogP5.28
TPSA107.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(methylamino)ethyl]acetamide
CID 135585825
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-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585736
5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
CID 135585817
5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585797
3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135585676
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585765
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585772

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide (CID 135585858) is 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The InChIKey is UNHZDTRXRDYJMM-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-6-39-26-17-24-25(18-27(26)40-7-2)33-31(38)29(24)30(21-11-9-8-10-12-21)32-22-13-15-23(16-14-22)35(20(3)36)19-28(37)34(4)5/h8-18,33,38H,6-7,19H2,1-5H3/b32-30+.
What are the key properties of 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide has a molecular weight of 542.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide is sourced from PubChem (CID 135585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).