3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one

C21H17ClN4O2 — CID 55849520

IUPAC3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H17ClN4O2/c22-13-5-6-18-15(9-13)16-10-25(8-7-19(16)24-18)20(27)11-26-12-23-17-4-2-1-3-14(17)21(26)28/h1-6,9,12,24H,7-8,10-11H2
InChIKeyMOFOEDCYABXGKW-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.12
Rot. Bonds2

About 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one

3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 55849520) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID55849520
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H17ClN4O2/c22-13-5-6-18-15(9-13)16-10-25(8-7-19(16)24-18)20(27)11-26-12-23-17-4-2-1-3-14(17)21(26)28/h1-6,9,12,24H,7-8,10-11H2
InChIKeyMOFOEDCYABXGKW-UHFFFAOYSA-N
XLogP3.12
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one
CID 32692453
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55930796
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 87019891
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 47066133
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 70731465
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one (CID 55849520) is 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is MOFOEDCYABXGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-13-5-6-18-15(9-13)16-10-25(8-7-19(16)24-18)20(27)11-26-12-23-17-4-2-1-3-14(17)21(26)28/h1-6,9,12,24H,7-8,10-11H2.
What are the key properties of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one?
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 392.85 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 55849520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).