ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

C25H25N3O6 — CID 165165696

IUPACethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N/NC(=O)c2cc3c(OC)cc(CO)cc3o2)c2ccccc21
InChIInChI=1S/C25H25N3O6/c1-4-33-24(30)13-28-15(2)19(17-7-5-6-8-20(17)28)12-26-27-25(31)23-11-18-21(32-3)9-16(14-29)10-22(18)34-23/h5-12,29H,4,13-14H2,1-3H3,(H,27,31)/b26-12+
InChIKeyIXCYDUOVGJUEIY-RPPGKUMJSA-N
MW463.49 g/mol
LogP3.52
Rot. Bonds8

About ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 165165696) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
PubChem CID165165696
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Nameethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N/NC(=O)c2cc3c(OC)cc(CO)cc3o2)c2ccccc21
InChIInChI=1S/C25H25N3O6/c1-4-33-24(30)13-28-15(2)19(17-7-5-6-8-20(17)28)12-26-27-25(31)23-11-18-21(32-3)9-16(14-29)10-22(18)34-23/h5-12,29H,4,13-14H2,1-3H3,(H,27,31)/b26-12+
InChIKeyIXCYDUOVGJUEIY-RPPGKUMJSA-N
XLogP3.52
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 92658314
ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 133169000
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
ethyl 2-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 99944814
(2S)-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 39819226
ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126019046
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976
2-amino-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 110512126
2,4-dimethoxy-N-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 5135447
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
methyl N-[[1-[2-(2-methoxyphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]carbamate
CID 3695535
N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 5029475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (CID 165165696) is ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=N/NC(=O)c2cc3c(OC)cc(CO)cc3o2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is IXCYDUOVGJUEIY-RPPGKUMJSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-4-33-24(30)13-28-15(2)19(17-7-5-6-8-20(17)28)12-26-27-25(31)23-11-18-21(32-3)9-16(14-29)10-22(18)34-23/h5-12,29H,4,13-14H2,1-3H3,(H,27,31)/b26-12+.
What are the key properties of ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 463.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 165165696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).