methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate

C18H17NO3 — CID 167424356

IUPACmethyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)c2cc3ccccc3cc2N1C
InChIInChI=1S/C18H17NO3/c1-4-9-18(17(21)22-3)16(20)14-10-12-7-5-6-8-13(12)11-15(14)19(18)2/h4-8,10-11H,1,9H2,2-3H3
InChIKeyHPPGXIQOGKJQHA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.96
Rot. Bonds3

About methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate

methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate (PubChem CID 167424356) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate
PubChem CID167424356
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)c2cc3ccccc3cc2N1C
InChIInChI=1S/C18H17NO3/c1-4-9-18(17(21)22-3)16(20)14-10-12-7-5-6-8-13(12)11-15(14)19(18)2/h4-8,10-11H,1,9H2,2-3H3
InChIKeyHPPGXIQOGKJQHA-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate (CID 167424356) is methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate is C=CCC1(C(=O)OC)C(=O)c2cc3ccccc3cc2N1C.
What is the InChIKey of methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate?
The InChIKey is HPPGXIQOGKJQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-4-9-18(17(21)22-3)16(20)14-10-12-7-5-6-8-13(12)11-15(14)19(18)2/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate?
methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate is sourced from PubChem (CID 167424356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).