7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium

C16H19BrN5O+ — CID 123408190

IUPAC7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium
SMILESCCOc1nc2c([nH]c3cc(Br)ccc32)c(N2CCNCC2)[nH+]1
InChIInChI=1S/C16H18BrN5O/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22/h3-4,9,18-19H,2,5-8H2,1H3/p+1
InChIKeyVFCDOFYMBCBVJP-UHFFFAOYSA-O
MW377.27 g/mol
LogP2.10
Rot. Bonds3

About 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium

7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium (PubChem CID 123408190) has the molecular formula C16H19BrN5O+ and a molecular weight of 377.27 g/mol. Its IUPAC name is 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium.

Molecular Properties

Compound Name7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium
PubChem CID123408190
Molecular FormulaC16H19BrN5O+
Molecular Weight377.27 g/mol
Exact Mass376.08
IUPAC Name7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium
SMILESCCOc1nc2c([nH]c3cc(Br)ccc32)c(N2CCNCC2)[nH+]1
InChIInChI=1S/C16H18BrN5O/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22/h3-4,9,18-19H,2,5-8H2,1H3/p+1
InChIKeyVFCDOFYMBCBVJP-UHFFFAOYSA-O
XLogP2.10
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5328385
N-(3-bromophenyl)-5-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 5328386
8-fluoro-N-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 1945930
8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5133615
N'-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 929778
8-bromo-N-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 1978481
N'-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N,N-diethylethane-1,2-diamine
CID 1979800
N'-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 3522228
2-Methoxy-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10518886
(6-Phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-propyl-amine
CID 10547234
Methyl-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-amine
CID 10617383

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium?
The IUPAC name of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium (CID 123408190) is 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium.
What is the SMILES notation for 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium?
The canonical SMILES for 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium is CCOc1nc2c([nH]c3cc(Br)ccc32)c(N2CCNCC2)[nH+]1.
What is the InChIKey of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium?
The InChIKey is VFCDOFYMBCBVJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BrN5O/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22/h3-4,9,18-19H,2,5-8H2,1H3/p+1.
What are the key properties of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium?
7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium has a molecular weight of 377.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium is sourced from PubChem (CID 123408190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).