6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole

C17H19BrN4O — CID 58118510

IUPAC6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCCOc1nc(N2CCCCC2)nc2c1[nH]c1c(Br)cccc12
InChIInChI=1S/C17H19BrN4O/c1-2-23-16-15-14(11-7-6-8-12(18)13(11)19-15)20-17(21-16)22-9-4-3-5-10-22/h6-8,19H,2-5,9-10H2,1H3
InChIKeyCPRUINDJYOWCNM-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.26
Rot. Bonds3

About 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole

6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole (PubChem CID 58118510) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole
PubChem CID58118510
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCCOc1nc(N2CCCCC2)nc2c1[nH]c1c(Br)cccc12
InChIInChI=1S/C17H19BrN4O/c1-2-23-16-15-14(11-7-6-8-12(18)13(11)19-15)20-17(21-16)22-9-4-3-5-10-22/h6-8,19H,2-5,9-10H2,1H3
InChIKeyCPRUINDJYOWCNM-UHFFFAOYSA-N
XLogP4.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole (CID 58118510) is 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole is CCOc1nc(N2CCCCC2)nc2c1[nH]c1c(Br)cccc12.
What is the InChIKey of 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole?
The InChIKey is CPRUINDJYOWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-2-23-16-15-14(11-7-6-8-12(18)13(11)19-15)20-17(21-16)22-9-4-3-5-10-22/h6-8,19H,2-5,9-10H2,1H3.
What are the key properties of 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole?
6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole has a molecular weight of 375.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-ethoxy-2-piperidin-1-yl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 58118510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).