6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one

C21H17ClN4O2 — CID 32692453

IUPAC6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H17ClN4O2/c22-13-5-6-17-15(9-13)21(28)26(12-23-17)11-20(27)25-8-7-19-16(10-25)14-3-1-2-4-18(14)24-19/h1-6,9,12,24H,7-8,10-11H2
InChIKeyOKTALBVDJPBLQT-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.12
Rot. Bonds2

About 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one

6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one (PubChem CID 32692453) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one
PubChem CID32692453
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H17ClN4O2/c22-13-5-6-17-15(9-13)21(28)26(12-23-17)11-20(27)25-8-7-19-16(10-25)14-3-1-2-4-18(14)24-19/h1-6,9,12,24H,7-8,10-11H2
InChIKeyOKTALBVDJPBLQT-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

3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520
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
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 55616282
3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 18138701
2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71753370
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
3-ethyl-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazoline-2,4-dione
CID 42330544

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one (CID 32692453) is 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one?
The InChIKey is OKTALBVDJPBLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-13-5-6-17-15(9-13)21(28)26(12-23-17)11-20(27)25-8-7-19-16(10-25)14-3-1-2-4-18(14)24-19/h1-6,9,12,24H,7-8,10-11H2.
What are the key properties of 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one?
6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]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 6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 32692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).