phenyl 1-methylindole-2-carboxylate

C16H13NO2 — CID 47299897

IUPACphenyl 1-methylindole-2-carboxylate
SMILESCn1c(C(=O)Oc2ccccc2)cc2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-14-10-6-5-7-12(14)11-15(17)16(18)19-13-8-3-2-4-9-13/h2-11H,1H3
InChIKeyRNZCZJVSGZOFFJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.40
Rot. Bonds2

About phenyl 1-methylindole-2-carboxylate

phenyl 1-methylindole-2-carboxylate (PubChem CID 47299897) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is phenyl 1-methylindole-2-carboxylate.

Molecular Properties

Compound Namephenyl 1-methylindole-2-carboxylate
PubChem CID47299897
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namephenyl 1-methylindole-2-carboxylate
SMILESCn1c(C(=O)Oc2ccccc2)cc2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-14-10-6-5-7-12(14)11-15(17)16(18)19-13-8-3-2-4-9-13/h2-11H,1H3
InChIKeyRNZCZJVSGZOFFJ-UHFFFAOYSA-N
XLogP3.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methylindole-2-carboperoxoate
CID 140791750
phenyl 1-methylpyrrole-2-carboxylate
CID 15354293
2-[methyl-(1-methylindole-2-carbonyl)amino]acetic acid
CID 110834916
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
1-methyl-N-(1H-pyrazol-4-yl)indole-2-carboxamide
CID 166206735
N'-(4-ethylbenzoyl)-1-methylindole-2-carbohydrazide
CID 55876077
pyridin-3-yl 4-(1-methylindole-2-carbonyl)piperazine-1-carboxylate
CID 46199909
(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
CID 71668672
(4-fluorophenyl)-(1-methylindol-2-yl)methanone
CID 10377568
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-methylindole-2-carboxylate
CID 94424760
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895

Frequently Asked Questions

What is the IUPAC name of phenyl 1-methylindole-2-carboxylate?
The IUPAC name of phenyl 1-methylindole-2-carboxylate (CID 47299897) is phenyl 1-methylindole-2-carboxylate.
What is the SMILES notation for phenyl 1-methylindole-2-carboxylate?
The canonical SMILES for phenyl 1-methylindole-2-carboxylate is Cn1c(C(=O)Oc2ccccc2)cc2ccccc21.
What is the InChIKey of phenyl 1-methylindole-2-carboxylate?
The InChIKey is RNZCZJVSGZOFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-17-14-10-6-5-7-12(14)11-15(17)16(18)19-13-8-3-2-4-9-13/h2-11H,1H3.
What are the key properties of phenyl 1-methylindole-2-carboxylate?
phenyl 1-methylindole-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-methylindole-2-carboxylate is sourced from PubChem (CID 47299897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).