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

C14H15N3O2 — CID 2017372

IUPAC8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole
SMILESCCCOc1ncnc2c1[nH]c1ccc(OC)cc12
InChIInChI=1S/C14H15N3O2/c1-3-6-19-14-13-12(15-8-16-14)10-7-9(18-2)4-5-11(10)17-13/h4-5,7-8,17H,3,6H2,1-2H3
InChIKeySBRVOMAWCRLPGB-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.91
Rot. Bonds4

About 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole

8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole (PubChem CID 2017372) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole
PubChem CID2017372
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole
SMILESCCCOc1ncnc2c1[nH]c1ccc(OC)cc12
InChIInChI=1S/C14H15N3O2/c1-3-6-19-14-13-12(15-8-16-14)10-7-9(18-2)4-5-11(10)17-13/h4-5,7-8,17H,3,6H2,1-2H3
InChIKeySBRVOMAWCRLPGB-UHFFFAOYSA-N
XLogP2.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole (CID 2017372) is 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole is CCCOc1ncnc2c1[nH]c1ccc(OC)cc12.
What is the InChIKey of 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is SBRVOMAWCRLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-6-19-14-13-12(15-8-16-14)10-7-9(18-2)4-5-11(10)17-13/h4-5,7-8,17H,3,6H2,1-2H3.
What are the key properties of 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole?
8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 257.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-propoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).