3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid

C23H23N5O3 — CID 58118507

IUPAC3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid
SMILESCCOc1nc(N2CCNCC2)nc2c1[nH]c1cc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C23H23N5O3/c1-2-31-21-20-19(26-23(27-21)28-10-8-24-9-11-28)17-7-6-15(13-18(17)25-20)14-4-3-5-16(12-14)22(29)30/h3-7,12-13,24-25H,2,8-11H2,1H3,(H,29,30)
InChIKeyIGYVTBXZUCTFJR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.28
Rot. Bonds5

About 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid

3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid (PubChem CID 58118507) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid
PubChem CID58118507
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid
SMILESCCOc1nc(N2CCNCC2)nc2c1[nH]c1cc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C23H23N5O3/c1-2-31-21-20-19(26-23(27-21)28-10-8-24-9-11-28)17-7-6-15(13-18(17)25-20)14-4-3-5-16(12-14)22(29)30/h3-7,12-13,24-25H,2,8-11H2,1H3,(H,29,30)
InChIKeyIGYVTBXZUCTFJR-UHFFFAOYSA-N
XLogP3.28
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid?
The IUPAC name of 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid (CID 58118507) is 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid.
What is the SMILES notation for 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid?
The canonical SMILES for 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid is CCOc1nc(N2CCNCC2)nc2c1[nH]c1cc(-c3cccc(C(=O)O)c3)ccc12.
What is the InChIKey of 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid?
The InChIKey is IGYVTBXZUCTFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-31-21-20-19(26-23(27-21)28-10-8-24-9-11-28)17-7-6-15(13-18(17)25-20)14-4-3-5-16(12-14)22(29)30/h3-7,12-13,24-25H,2,8-11H2,1H3,(H,29,30).
What are the key properties of 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid?
3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-piperazin-1-yl-5H-pyrimido[5,4-b]indol-7-yl)benzoic acid is sourced from PubChem (CID 58118507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).