4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one

C20H17ClN2O3 — CID 155566043

IUPAC4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12
InChIInChI=1S/C20H17ClN2O3/c1-12-17(11-26-20(12)25)19(24)16-10-23(9-13-4-6-22-7-5-13)18-3-2-14(21)8-15(16)18/h2-8,10,17,19,24H,1,9,11H2
InChIKeyYDJZBSZDFWQZCU-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.50
Rot. Bonds4

About 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one

4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one (PubChem CID 155566043) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
PubChem CID155566043
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12
InChIInChI=1S/C20H17ClN2O3/c1-12-17(11-26-20(12)25)19(24)16-10-23(9-13-4-6-22-7-5-13)18-3-2-14(21)8-15(16)18/h2-8,10,17,19,24H,1,9,11H2
InChIKeyYDJZBSZDFWQZCU-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The IUPAC name of 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one (CID 155566043) is 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one is C=C1C(=O)OCC1C(O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The InChIKey is YDJZBSZDFWQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-12-17(11-26-20(12)25)19(24)16-10-23(9-13-4-6-22-7-5-13)18-3-2-14(21)8-15(16)18/h2-8,10,17,19,24H,1,9,11H2.
What are the key properties of 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one has a molecular weight of 368.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 155566043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).