4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole

C22H23N5O — CID 3851961

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(C)cc34)CC2)c1
InChIInChI=1S/C22H23N5O/c1-15-6-7-19-18(12-15)20-21(25-19)22(24-14-23-20)27-10-8-26(9-11-27)16-4-3-5-17(13-16)28-2/h3-7,12-14,25H,8-11H2,1-2H3
InChIKeyJSTGLZBYGQOZMN-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.75
Rot. Bonds3

About 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole

4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 3851961) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
PubChem CID3851961
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(C)cc34)CC2)c1
InChIInChI=1S/C22H23N5O/c1-15-6-7-19-18(12-15)20-21(25-19)22(24-14-23-20)27-10-8-26(9-11-27)16-4-3-5-17(13-16)28-2/h3-7,12-14,25H,8-11H2,1-2H3
InChIKeyJSTGLZBYGQOZMN-UHFFFAOYSA-N
XLogP3.75
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
CID 70992721
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole
CID 2030227
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 942625
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771276
8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 3846847
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988
4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771280

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole (CID 3851961) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole is COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(C)cc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is JSTGLZBYGQOZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-6-7-19-18(12-15)20-21(25-19)22(24-14-23-20)27-10-8-26(9-11-27)16-4-3-5-17(13-16)28-2/h3-7,12-14,25H,8-11H2,1-2H3.
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 373.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3851961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).