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

C21H21N5O — CID 1475855

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIInChI=1S/C21H21N5O/c1-27-16-8-6-15(7-9-16)25-10-12-26(13-11-25)21-20-19(22-14-23-21)17-4-2-3-5-18(17)24-20/h2-9,14,24H,10-13H2,1H3
InChIKeyLFTVZXRUGJNGFT-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.45
Rot. Bonds3

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

4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 1475855) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID1475855
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIInChI=1S/C21H21N5O/c1-27-16-8-6-15(7-9-16)25-10-12-26(13-11-25)21-20-19(22-14-23-21)17-4-2-3-5-18(17)24-20/h2-9,14,24H,10-13H2,1H3
InChIKeyLFTVZXRUGJNGFT-UHFFFAOYSA-N
XLogP3.45
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 1475855) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is COc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is LFTVZXRUGJNGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-27-16-8-6-15(7-9-16)25-10-12-26(13-11-25)21-20-19(22-14-23-21)17-4-2-3-5-18(17)24-20/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 359.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 1475855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).