methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate

C27H27N3O2S — CID 21251524

IUPACmethyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1CN1CCCC1CCc1cc2ccc(C#N)cc2n1C
InChIInChI=1S/C27H27N3O2S/c1-29-21(15-19-10-9-18(16-28)14-24(19)29)12-11-20-6-5-13-30(20)17-23-22-7-3-4-8-25(22)33-26(23)27(31)32-2/h3-4,7-10,14-15,20H,5-6,11-13,17H2,1-2H3
InChIKeyABRSLJBBBGFCJZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.65
Rot. Bonds6

About methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate

methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 21251524) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID21251524
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Namemethyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1CN1CCCC1CCc1cc2ccc(C#N)cc2n1C
InChIInChI=1S/C27H27N3O2S/c1-29-21(15-19-10-9-18(16-28)14-24(19)29)12-11-20-6-5-13-30(20)17-23-22-7-3-4-8-25(22)33-26(23)27(31)32-2/h3-4,7-10,14-15,20H,5-6,11-13,17H2,1-2H3
InChIKeyABRSLJBBBGFCJZ-UHFFFAOYSA-N
XLogP5.65
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate (CID 21251524) is methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1CN1CCCC1CCc1cc2ccc(C#N)cc2n1C.
What is the InChIKey of methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ABRSLJBBBGFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-29-21(15-19-10-9-18(16-28)14-24(19)29)12-11-20-6-5-13-30(20)17-23-22-7-3-4-8-25(22)33-26(23)27(31)32-2/h3-4,7-10,14-15,20H,5-6,11-13,17H2,1-2H3.
What are the key properties of methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(6-cyano-1-methylindol-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 21251524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).