4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole

C24H27N5O — CID 2030227

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc3c2c1
InChIInChI=1S/C24H27N5O/c1-4-30-18-7-8-20-19(14-18)22-23(27-20)24(26-15-25-22)29-11-9-28(10-12-29)21-13-16(2)5-6-17(21)3/h5-8,13-15,27H,4,9-12H2,1-3H3
InChIKeySJKOJTZIZWZNPA-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.45
Rot. Bonds4

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole (PubChem CID 2030227) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole
PubChem CID2030227
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc3c2c1
InChIInChI=1S/C24H27N5O/c1-4-30-18-7-8-20-19(14-18)22-23(27-20)24(26-15-25-22)29-11-9-28(10-12-29)21-13-16(2)5-6-17(21)3/h5-8,13-15,27H,4,9-12H2,1-3H3
InChIKeySJKOJTZIZWZNPA-UHFFFAOYSA-N
XLogP4.45
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole (CID 2030227) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole is CCOc1ccc2[nH]c3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is SJKOJTZIZWZNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-4-30-18-7-8-20-19(14-18)22-23(27-20)24(26-15-25-22)29-11-9-28(10-12-29)21-13-16(2)5-6-17(21)3/h5-8,13-15,27H,4,9-12H2,1-3H3.
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 401.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).