methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate

C27H24N2O4 — CID 11797373

IUPACmethyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1c[nH]c2c(C(=O)OC)cccc12
InChIInChI=1S/C27H24N2O4/c1-3-33-27(31)25(22-17-28-24-20(22)15-10-16-21(24)26(30)32-2)29-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,25,28H,3H2,1-2H3
InChIKeyBQFKSERXKJKYMJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.10
Rot. Bonds7

About methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate

methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate (PubChem CID 11797373) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate
PubChem CID11797373
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namemethyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1c[nH]c2c(C(=O)OC)cccc12
InChIInChI=1S/C27H24N2O4/c1-3-33-27(31)25(22-17-28-24-20(22)15-10-16-21(24)26(30)32-2)29-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,25,28H,3H2,1-2H3
InChIKeyBQFKSERXKJKYMJ-UHFFFAOYSA-N
XLogP5.10
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate with MolForge

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Related Compounds

ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
ethyl 2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 115073299
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-(7-chloro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073313
ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
CID 87885359
methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 15813496
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate (CID 11797373) is methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1c[nH]c2c(C(=O)OC)cccc12.
What is the InChIKey of methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate?
The InChIKey is BQFKSERXKJKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-3-33-27(31)25(22-17-28-24-20(22)15-10-16-21(24)26(30)32-2)29-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,25,28H,3H2,1-2H3.
What are the key properties of methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate?
methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 11797373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).