ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate

C22H24N2O2 — CID 166175725

IUPACethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CC1CCCC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)21-14-19-13-18(17-9-11-23-12-10-17)7-8-20(19)24(21)15-16-5-3-4-6-16/h7-14,16H,2-6,15H2,1H3
InChIKeyXLAIBBWMNVOQSY-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.07
Rot. Bonds5

About ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate

ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate (PubChem CID 166175725) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate
PubChem CID166175725
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CC1CCCC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)21-14-19-13-18(17-9-11-23-12-10-17)7-8-20(19)24(21)15-16-5-3-4-6-16/h7-14,16H,2-6,15H2,1H3
InChIKeyXLAIBBWMNVOQSY-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate?
The IUPAC name of ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate (CID 166175725) is ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CC1CCCC1.
What is the InChIKey of ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate?
The InChIKey is XLAIBBWMNVOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-26-22(25)21-14-19-13-18(17-9-11-23-12-10-17)7-8-20(19)24(21)15-16-5-3-4-6-16/h7-14,16H,2-6,15H2,1H3.
What are the key properties of ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate?
ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopentylmethyl)-5-pyridin-4-ylindole-2-carboxylate is sourced from PubChem (CID 166175725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).