4-propan-2-yloxy-5H-pyrimido[5,4-b]indole

C13H13N3O — CID 3994853

IUPAC4-propan-2-yloxy-5H-pyrimido[5,4-b]indole
SMILESCC(C)Oc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H13N3O/c1-8(2)17-13-12-11(14-7-15-13)9-5-3-4-6-10(9)16-12/h3-8,16H,1-2H3
InChIKeyMIZKNAIQHARXSZ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.90
Rot. Bonds2

About 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole

4-propan-2-yloxy-5H-pyrimido[5,4-b]indole (PubChem CID 3994853) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-propan-2-yloxy-5H-pyrimido[5,4-b]indole
PubChem CID3994853
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-propan-2-yloxy-5H-pyrimido[5,4-b]indole
SMILESCC(C)Oc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H13N3O/c1-8(2)17-13-12-11(14-7-15-13)9-5-3-4-6-10(9)16-12/h3-8,16H,1-2H3
InChIKeyMIZKNAIQHARXSZ-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole (CID 3994853) is 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole is CC(C)Oc1ncnc2c1[nH]c1ccccc12.
What is the InChIKey of 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole?
The InChIKey is MIZKNAIQHARXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8(2)17-13-12-11(14-7-15-13)9-5-3-4-6-10(9)16-12/h3-8,16H,1-2H3.
What are the key properties of 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole?
4-propan-2-yloxy-5H-pyrimido[5,4-b]indole has a molecular weight of 227.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).