1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C21H18ClN3O — CID 46906359

IUPAC1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C21H18ClN3O/c1-12(26)25-9-8-15-16-10-13(22)6-7-19(16)24-20(15)21(25)17-11-23-18-5-3-2-4-14(17)18/h2-7,10-11,21,23-24H,8-9H2,1H3
InChIKeyRDUOBBASCFAZAE-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.80
Rot. Bonds1

About 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 46906359) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID46906359
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C21H18ClN3O/c1-12(26)25-9-8-15-16-10-13(22)6-7-19(16)24-20(15)21(25)17-11-23-18-5-3-2-4-14(17)18/h2-7,10-11,21,23-24H,8-9H2,1H3
InChIKeyRDUOBBASCFAZAE-UHFFFAOYSA-N
XLogP4.80
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 46906359) is 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is RDUOBBASCFAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-12(26)25-9-8-15-16-10-13(22)6-7-19(16)24-20(15)21(25)17-11-23-18-5-3-2-4-14(17)18/h2-7,10-11,21,23-24H,8-9H2,1H3.
What are the key properties of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 363.85 g/mol, XLogP of 4.80, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 46906359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).