8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one

C17H19ClN4O — CID 92669530

IUPAC8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O
InChIInChI=1S/C17H19ClN4O/c1-2-12-4-3-7-21(12)10-22-9-19-15-13-8-11(18)5-6-14(13)20-16(15)17(22)23/h5-6,8-9,12,20H,2-4,7,10H2,1H3/t12-/m1/s1
InChIKeyLECVQLMDTQXBAE-GFCCVEGCSA-N
MW330.82 g/mol
LogP3.36
Rot. Bonds3

About 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one

8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 92669530) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID92669530
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O
InChIInChI=1S/C17H19ClN4O/c1-2-12-4-3-7-21(12)10-22-9-19-15-13-8-11(18)5-6-14(13)20-16(15)17(22)23/h5-6,8-9,12,20H,2-4,7,10H2,1H3/t12-/m1/s1
InChIKeyLECVQLMDTQXBAE-GFCCVEGCSA-N
XLogP3.36
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one with MolForge

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Related Compounds

3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 92669526
3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
CID 23604660
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 6956780
8-chloro-N-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944862
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
6-chloro-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587473
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
5-chloro-3-[(1-ethylpiperidin-2-yl)methyl]-1H-benzimidazol-2-one
CID 117208083
N-(2-amino-5-chlorophenyl)-2-(2-ethylpyrrolidin-1-yl)acetamide
CID 54882932

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one (CID 92669530) is 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one is CC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O.
What is the InChIKey of 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is LECVQLMDTQXBAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-2-12-4-3-7-21(12)10-22-9-19-15-13-8-11(18)5-6-14(13)20-16(15)17(22)23/h5-6,8-9,12,20H,2-4,7,10H2,1H3/t12-/m1/s1.
What are the key properties of 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 330.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 92669530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).