2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one

C19H11N7O — CID 160842176

IUPAC2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
SMILESC1=NCN=C2N=c3ccccc3=C12.O=C1N=CC2=c3cccnc3=NC2=N1
InChIInChI=1S/C10H7N3.C9H4N4O/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-5H,6H2;1-4H
InChIKeySIEDDGVBEBISGR-UHFFFAOYSA-N
MW353.35 g/mol
LogP-0.62
Rot. Bonds

About 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one

2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one (PubChem CID 160842176) has the molecular formula C19H11N7O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one.

Molecular Properties

Compound Name2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
PubChem CID160842176
Molecular FormulaC19H11N7O
Molecular Weight353.35 g/mol
Exact Mass353.10
IUPAC Name2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
SMILESC1=NCN=C2N=c3ccccc3=C12.O=C1N=CC2=c3cccnc3=NC2=N1
InChIInChI=1S/C10H7N3.C9H4N4O/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-5H,6H2;1-4H
InChIKeySIEDDGVBEBISGR-UHFFFAOYSA-N
XLogP-0.62
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The IUPAC name of 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one (CID 160842176) is 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one.
What is the SMILES notation for 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The canonical SMILES for 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one is C1=NCN=C2N=c3ccccc3=C12.O=C1N=CC2=c3cccnc3=NC2=N1.
What is the InChIKey of 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The InChIKey is SIEDDGVBEBISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3.C9H4N4O/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-5H,6H2;1-4H.
What are the key properties of 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one has a molecular weight of 353.35 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimido[4,5-b]indole;4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one is sourced from PubChem (CID 160842176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).