3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C24H24ClN5O2 — CID 45499865

IUPAC3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5ccccc5Cl)CC4)cnc3c2c1
InChIInChI=1S/C24H24ClN5O2/c1-16-6-7-19-17(14-16)22-23(27-19)24(32)30(15-26-22)9-8-21(31)29-12-10-28(11-13-29)20-5-3-2-4-18(20)25/h2-7,14-15,27H,8-13H2,1H3
InChIKeyURURJMLKNRYIHC-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.58
Rot. Bonds4

About 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 45499865) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID45499865
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5ccccc5Cl)CC4)cnc3c2c1
InChIInChI=1S/C24H24ClN5O2/c1-16-6-7-19-17(14-16)22-23(27-19)24(32)30(15-26-22)9-8-21(31)29-12-10-28(11-13-29)20-5-3-2-4-18(20)25/h2-7,14-15,27H,8-13H2,1H3
InChIKeyURURJMLKNRYIHC-UHFFFAOYSA-N
XLogP3.58
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
CID 45499850
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16883108
3-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722065
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 53028091
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199
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
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 45499865) is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5ccccc5Cl)CC4)cnc3c2c1.
What is the InChIKey of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is URURJMLKNRYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-16-6-7-19-17(14-16)22-23(27-19)24(32)30(15-26-22)9-8-21(31)29-12-10-28(11-13-29)20-5-3-2-4-18(20)25/h2-7,14-15,27H,8-13H2,1H3.
What are the key properties of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 449.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 45499865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).