3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one

C24H23Cl2N5O2 — CID 170722034

IUPAC3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cnc12
InChIInChI=1S/C24H23Cl2N5O2/c1-15-5-6-16-18(13-15)28-23-22(16)27-14-31(24(23)33)8-7-20(32)30-11-9-29(10-12-30)19-4-2-3-17(25)21(19)26/h2-6,13-14,28H,7-12H2,1H3
InChIKeyQEQMPOKKZJQBKF-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.23
Rot. Bonds4

About 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 170722034) has the molecular formula C24H23Cl2N5O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID170722034
Molecular FormulaC24H23Cl2N5O2
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cnc12
InChIInChI=1S/C24H23Cl2N5O2/c1-15-5-6-16-18(13-15)28-23-22(16)27-14-31(24(23)33)8-7-20(32)30-11-9-29(10-12-30)19-4-2-3-17(25)21(19)26/h2-6,13-14,28H,7-12H2,1H3
InChIKeyQEQMPOKKZJQBKF-UHFFFAOYSA-N
XLogP4.23
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
CID 45499850
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 170722026
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 664924
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16883108
dimethyl-[2-(7-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 2046016
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
7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2048218
9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 170721985
7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7177233
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 170722034) is 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)[nH]c1c(=O)n(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cnc12.
What is the InChIKey of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QEQMPOKKZJQBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2/c1-15-5-6-16-18(13-15)28-23-22(16)27-14-31(24(23)33)8-7-20(32)30-11-9-29(10-12-30)19-4-2-3-17(25)21(19)26/h2-6,13-14,28H,7-12H2,1H3.
What are the key properties of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 484.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 170722034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).