methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate

C13H13FN2O2 — CID 140982597

IUPACmethyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc3c(c12)C(CF)CN3
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)8-6-16-10-3-2-9-11(12(8)10)7(4-14)5-15-9/h2-3,6-7,15-16H,4-5H2,1H3
InChIKeyQRAUENXWNVQROX-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.43
Rot. Bonds2

About methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate

methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 140982597) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
PubChem CID140982597
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc3c(c12)C(CF)CN3
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)8-6-16-10-3-2-9-11(12(8)10)7(4-14)5-15-9/h2-3,6-7,15-16H,4-5H2,1H3
InChIKeyQRAUENXWNVQROX-UHFFFAOYSA-N
XLogP2.43
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Tropisetron
CID 656665
methyl 1H-indole-5-carboxylate
CID 2737635
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
methyl 1H-indole-4-carboxylate
CID 2733668
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
Methyl indole-6-carboxylate
CID 639844
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
Methyl 3-indoleglyoxylate
CID 588944
Nortropisetron
CID 10199314
Pyrrollylactone indolinone driv. 15j
CID 5331090

Frequently Asked Questions

What is the IUPAC name of methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate (CID 140982597) is methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c[nH]c2ccc3c(c12)C(CF)CN3.
What is the InChIKey of methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is QRAUENXWNVQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-13(17)8-6-16-10-3-2-9-11(12(8)10)7(4-14)5-15-9/h2-3,6-7,15-16H,4-5H2,1H3.
What are the key properties of methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 140982597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).