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

C27H28N4O4 — CID 135585676

IUPAC3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CCN)cc3)c3ccccc3)c2cc1OC
InChIInChI=1S/C27H28N4O4/c1-31(24(32)13-14-28)19-11-9-18(10-12-19)29-26(17-7-5-4-6-8-17)25-20-15-22(34-2)23(35-3)16-21(20)30-27(25)33/h4-12,15-16,30,33H,13-14,28H2,1-3H3/b29-26+
InChIKeyKBYJSCXOBDOOPI-PBBVDAKRSA-N
MW472.55 g/mol
LogP4.37
Rot. Bonds8

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

3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide (PubChem CID 135585676) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
PubChem CID135585676
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CCN)cc3)c3ccccc3)c2cc1OC
InChIInChI=1S/C27H28N4O4/c1-31(24(32)13-14-28)19-11-9-18(10-12-19)29-26(17-7-5-4-6-8-17)25-20-15-22(34-2)23(35-3)16-21(20)30-27(25)33/h4-12,15-16,30,33H,13-14,28H2,1-3H3/b29-26+
InChIKeyKBYJSCXOBDOOPI-PBBVDAKRSA-N
XLogP4.37
TPSA113.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(methylamino)ethyl]acetamide
CID 135585825
2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585772
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
(2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837979
2-[N-acetyl-4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
CID 135585858
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
5,6-dimethoxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585790
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 135622032
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide (CID 135585676) is 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide is COc1cc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CCN)cc3)c3ccccc3)c2cc1OC.
What is the InChIKey of 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The InChIKey is KBYJSCXOBDOOPI-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-31(24(32)13-14-28)19-11-9-18(10-12-19)29-26(17-7-5-4-6-8-17)25-20-15-22(34-2)23(35-3)16-21(20)30-27(25)33/h4-12,15-16,30,33H,13-14,28H2,1-3H3/b29-26+.
What are the key properties of 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide has a molecular weight of 472.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 135585676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).