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

C16H18BrN5O — CID 58118483

IUPAC7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
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
InChIKeyVFCDOFYMBCBVJP-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.68
Rot. Bonds3

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

7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole (PubChem CID 58118483) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
PubChem CID58118483
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
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
InChIKeyVFCDOFYMBCBVJP-UHFFFAOYSA-N
XLogP2.68
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole (CID 58118483) is 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole is CCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.
What is the InChIKey of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The InChIKey is VFCDOFYMBCBVJP-UHFFFAOYSA-N. 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.
What are the key properties of 7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole has a molecular weight of 376.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]indole is sourced from PubChem (CID 58118483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).