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

C24H23ClFN5O2 — CID 30848757

IUPAC3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)CC1
InChIInChI=1S/C24H23ClFN5O2/c1-15-2-3-16(25)12-20(15)29-8-10-30(11-9-29)21(32)6-7-31-14-27-22-18-13-17(26)4-5-19(18)28-23(22)24(31)33/h2-5,12-14,28H,6-11H2,1H3
InChIKeyCTODFFOYHUBVHH-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.72
Rot. Bonds4

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

3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 30848757) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID30848757
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)CC1
InChIInChI=1S/C24H23ClFN5O2/c1-15-2-3-16(25)12-20(15)29-8-10-30(11-9-29)21(32)6-7-31-14-27-22-18-13-17(26)4-5-19(18)28-23(22)24(31)33/h2-5,12-14,28H,6-11H2,1H3
InChIKeyCTODFFOYHUBVHH-UHFFFAOYSA-N
XLogP3.72
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (CID 30848757) is 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)CC1.
What is the InChIKey of 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is CTODFFOYHUBVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-15-2-3-16(25)12-20(15)29-8-10-30(11-9-29)21(32)6-7-31-14-27-22-18-13-17(26)4-5-19(18)28-23(22)24(31)33/h2-5,12-14,28H,6-11H2,1H3.
What are the key properties of 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 467.93 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 30848757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).