methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate

C19H17NO3 — CID 102028797

IUPACmethyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C(C)=O
InChIInChI=1S/C19H17NO3/c1-12-16-11-15(19(22)23-3)9-10-17(16)20(13(2)21)18(12)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyRJJYGPAIVQRAGQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.06
Rot. Bonds2

About methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate

methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate (PubChem CID 102028797) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate
PubChem CID102028797
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C(C)=O
InChIInChI=1S/C19H17NO3/c1-12-16-11-15(19(22)23-3)9-10-17(16)20(13(2)21)18(12)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyRJJYGPAIVQRAGQ-UHFFFAOYSA-N
XLogP4.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 2-cyclopropyl-1-methyl-3-phenylindole-5-carboxylate
CID 155934654
methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate
CID 137046536
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate
CID 137046467
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 6-amino-9-methylcarbazole-3-carboxylate;hydrochloride
CID 171367133
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
methyl phenazine-2-carboxylate
CID 617185
methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate?
The IUPAC name of methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate (CID 102028797) is methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate?
The InChIKey is RJJYGPAIVQRAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-16-11-15(19(22)23-3)9-10-17(16)20(13(2)21)18(12)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate?
methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate is sourced from PubChem (CID 102028797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).