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

C15H17N3O2 — CID 5122830

IUPAC4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(OC)cc12
InChIInChI=1S/C15H17N3O2/c1-3-4-7-20-15-14-13(16-9-17-15)11-8-10(19-2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyFRPZYHHNZSAKTE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.30
Rot. Bonds5

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

4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 5122830) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID5122830
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(OC)cc12
InChIInChI=1S/C15H17N3O2/c1-3-4-7-20-15-14-13(16-9-17-15)11-8-10(19-2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyFRPZYHHNZSAKTE-UHFFFAOYSA-N
XLogP3.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole (CID 5122830) is 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole is CCCCOc1ncnc2c1[nH]c1ccc(OC)cc12.
What is the InChIKey of 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is FRPZYHHNZSAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-4-7-20-15-14-13(16-9-17-15)11-8-10(19-2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole?
4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 271.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-8-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 5122830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).