11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H13ClN6O — CID 17190831

IUPAC11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H13ClN6O/c19-12-1-2-15-13(7-12)11(8-20-15)3-5-24-6-4-16-14(17(24)26)9-21-18-22-10-23-25(16)18/h1-2,4,6-10,20H,3,5H2
InChIKeyQSYRUBQDZBKUEL-UHFFFAOYSA-N
MW364.80 g/mol
LogP2.82
Rot. Bonds3

About 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 17190831) has the molecular formula C18H13ClN6O and a molecular weight of 364.80 g/mol. Its IUPAC name is 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID17190831
Molecular FormulaC18H13ClN6O
Molecular Weight364.80 g/mol
Exact Mass364.08
IUPAC Name11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H13ClN6O/c19-12-1-2-15-13(7-12)11(8-20-15)3-5-24-6-4-16-14(17(24)26)9-21-18-22-10-23-25(16)18/h1-2,4,6-10,20H,3,5H2
InChIKeyQSYRUBQDZBKUEL-UHFFFAOYSA-N
XLogP2.82
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 17190831) is 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3ncnn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is QSYRUBQDZBKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O/c19-12-1-2-15-13(7-12)11(8-20-15)3-5-24-6-4-16-14(17(24)26)9-21-18-22-10-23-25(16)18/h1-2,4,6-10,20H,3,5H2.
What are the key properties of 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 364.80 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 17190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).