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

C10H7N3 — CID 140818267

IUPAC2H-pyrimido[4,5-b]indole
SMILESC1=NCN=C2N=c3ccccc3=C12
InChIInChI=1S/C10H7N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h1-5H,6H2
InChIKeyHGCLFOLPBFFOMH-UHFFFAOYSA-N
MW169.19 g/mol
LogP-0.09
Rot. Bonds

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

2H-pyrimido[4,5-b]indole (PubChem CID 140818267) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 2H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2H-pyrimido[4,5-b]indole
PubChem CID140818267
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name2H-pyrimido[4,5-b]indole
SMILESC1=NCN=C2N=c3ccccc3=C12
InChIInChI=1S/C10H7N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h1-5H,6H2
InChIKeyHGCLFOLPBFFOMH-UHFFFAOYSA-N
XLogP-0.09
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrimido[4,5-b]indole?
The IUPAC name of 2H-pyrimido[4,5-b]indole (CID 140818267) is 2H-pyrimido[4,5-b]indole.
What is the SMILES notation for 2H-pyrimido[4,5-b]indole?
The canonical SMILES for 2H-pyrimido[4,5-b]indole is C1=NCN=C2N=c3ccccc3=C12.
What is the InChIKey of 2H-pyrimido[4,5-b]indole?
The InChIKey is HGCLFOLPBFFOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h1-5H,6H2.
What are the key properties of 2H-pyrimido[4,5-b]indole?
2H-pyrimido[4,5-b]indole has a molecular weight of 169.19 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimido[4,5-b]indole is sourced from PubChem (CID 140818267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).