3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one

C23H24ClN5O — CID 23604660

IUPAC3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClN5O/c24-18-6-7-20-19(14-18)21-22(26-20)23(30)29(16-25-21)13-12-27-8-10-28(11-9-27)15-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2
InChIKeyUUDCFRKMRWOCCW-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.35
Rot. Bonds5

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

3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 23604660) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID23604660
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClN5O/c24-18-6-7-20-19(14-18)21-22(26-20)23(30)29(16-25-21)13-12-27-8-10-28(11-9-27)15-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2
InChIKeyUUDCFRKMRWOCCW-UHFFFAOYSA-N
XLogP3.35
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one (CID 23604660) is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is UUDCFRKMRWOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-18-6-7-20-19(14-18)21-22(26-20)23(30)29(16-25-21)13-12-27-8-10-28(11-9-27)15-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2.
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 421.93 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 23604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).