methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate

C19H14N2O3 — CID 1487729

IUPACmethyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C19H14N2O3/c1-24-19(23)17-13(11-6-2-4-8-15(11)20-17)10-14-12-7-3-5-9-16(12)21-18(14)22/h2-10,20H,1H3,(H,21,22)/b14-10+
InChIKeyBVSAPTRTFYFFOR-GXDHUFHOSA-N
MW318.33 g/mol
LogP3.45
Rot. Bonds2

About methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate

methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate (PubChem CID 1487729) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate
PubChem CID1487729
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Namemethyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C19H14N2O3/c1-24-19(23)17-13(11-6-2-4-8-15(11)20-17)10-14-12-7-3-5-9-16(12)21-18(14)22/h2-10,20H,1H3,(H,21,22)/b14-10+
InChIKeyBVSAPTRTFYFFOR-GXDHUFHOSA-N
XLogP3.45
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate (CID 1487729) is methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1/C=C1/C(=O)Nc2ccccc21.
What is the InChIKey of methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate?
The InChIKey is BVSAPTRTFYFFOR-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-24-19(23)17-13(11-6-2-4-8-15(11)20-17)10-14-12-7-3-5-9-16(12)21-18(14)22/h2-10,20H,1H3,(H,21,22)/b14-10+.
What are the key properties of methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate?
methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 1487729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).