[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

C21H21N5O3 — CID 2025187

IUPAC[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c1
InChIInChI=1S/C21H21N5O3/c1-2-28-14-5-6-16-15(12-14)18-19(24-16)20(23-13-22-18)25-7-9-26(10-8-25)21(27)17-4-3-11-29-17/h3-6,11-13,24H,2,7-10H2,1H3
InChIKeyQXPCQTUJUSEBFP-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.07
Rot. Bonds4

About [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2025187) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2025187
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c1
InChIInChI=1S/C21H21N5O3/c1-2-28-14-5-6-16-15(12-14)18-19(24-16)20(23-13-22-18)25-7-9-26(10-8-25)21(27)17-4-3-11-29-17/h3-6,11-13,24H,2,7-10H2,1H3
InChIKeyQXPCQTUJUSEBFP-UHFFFAOYSA-N
XLogP3.07
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 2025187) is [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is CCOc1ccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c1.
What is the InChIKey of [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is QXPCQTUJUSEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-28-14-5-6-16-15(12-14)18-19(24-16)20(23-13-22-18)25-7-9-26(10-8-25)21(27)17-4-3-11-29-17/h3-6,11-13,24H,2,7-10H2,1H3.
What are the key properties of [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 391.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2025187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).