4-propoxy-5H-pyrimido[5,4-b]indole

C13H13N3O — CID 2018623

IUPAC4-propoxy-5H-pyrimido[5,4-b]indole
SMILESCCCOc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H13N3O/c1-2-7-17-13-12-11(14-8-15-13)9-5-3-4-6-10(9)16-12/h3-6,8,16H,2,7H2,1H3
InChIKeyPDNQLXYWZKGTEG-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.90
Rot. Bonds3

About 4-propoxy-5H-pyrimido[5,4-b]indole

4-propoxy-5H-pyrimido[5,4-b]indole (PubChem CID 2018623) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-propoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-propoxy-5H-pyrimido[5,4-b]indole
PubChem CID2018623
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-propoxy-5H-pyrimido[5,4-b]indole
SMILESCCCOc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H13N3O/c1-2-7-17-13-12-11(14-8-15-13)9-5-3-4-6-10(9)16-12/h3-6,8,16H,2,7H2,1H3
InChIKeyPDNQLXYWZKGTEG-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-propoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-propoxy-5H-pyrimido[5,4-b]indole (CID 2018623) is 4-propoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-propoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-propoxy-5H-pyrimido[5,4-b]indole is CCCOc1ncnc2c1[nH]c1ccccc12.
What is the InChIKey of 4-propoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is PDNQLXYWZKGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-7-17-13-12-11(14-8-15-13)9-5-3-4-6-10(9)16-12/h3-6,8,16H,2,7H2,1H3.
What are the key properties of 4-propoxy-5H-pyrimido[5,4-b]indole?
4-propoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 227.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2018623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).