ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C34H33N3O3 — CID 135838016

IUPACethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CN(CC)Cc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H33N3O3/c1-3-37(22-24-11-7-5-8-12-24)23-25-15-18-28(19-16-25)35-32(26-13-9-6-10-14-26)31-29-20-17-27(34(39)40-4-2)21-30(29)36-33(31)38/h5-21,36,38H,3-4,22-23H2,1-2H3/b35-32+
InChIKeyKNHNHGWUVLGTGC-LVYIWIAJSA-N
MW531.66 g/mol
LogP7.24
Rot. Bonds10

About ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135838016) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135838016
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Nameethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CN(CC)Cc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H33N3O3/c1-3-37(22-24-11-7-5-8-12-24)23-25-15-18-28(19-16-25)35-32(26-13-9-6-10-14-26)31-29-20-17-27(34(39)40-4-2)21-30(29)36-33(31)38/h5-21,36,38H,3-4,22-23H2,1-2H3/b35-32+
InChIKeyKNHNHGWUVLGTGC-LVYIWIAJSA-N
XLogP7.24
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 135837921
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
ethyl 3-[N-[4-(1-benzylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837798
ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837814
ethyl 3-[N-[3-amino-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837684
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135838016) is ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(CN(CC)Cc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is KNHNHGWUVLGTGC-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-3-37(22-24-11-7-5-8-12-24)23-25-15-18-28(19-16-25)35-32(26-13-9-6-10-14-26)31-29-20-17-27(34(39)40-4-2)21-30(29)36-33(31)38/h5-21,36,38H,3-4,22-23H2,1-2H3/b35-32+.
What are the key properties of ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135838016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).