3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C24H27N5O2 — CID 10971791

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccccc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H27N5O2/c1-17-25-22-18-7-3-4-8-19(18)26-23(22)24(30)29(17)16-13-27-11-14-28(15-12-27)20-9-5-6-10-21(20)31-2/h3-10,26H,11-16H2,1-2H3
InChIKeyDPZINESQNXMPIE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 10971791) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID10971791
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccccc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H27N5O2/c1-17-25-22-18-7-3-4-8-19(18)26-23(22)24(30)29(17)16-13-27-11-14-28(15-12-27)20-9-5-6-10-21(20)31-2/h3-10,26H,11-16H2,1-2H3
InChIKeyDPZINESQNXMPIE-UHFFFAOYSA-N
XLogP3.02
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 10971791) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is COc1ccccc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DPZINESQNXMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-25-22-18-7-3-4-8-19(18)26-23(22)24(30)29(17)16-13-27-11-14-28(15-12-27)20-9-5-6-10-21(20)31-2/h3-10,26H,11-16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 417.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 10971791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).