CID 58695149

C18H12InN3O — CID 58695149

IUPAC—
SMILES[In]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1
InChIInChI=1S/C18H13N3O.In/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h1-12,22H;/q;+1/p-1
InChIKeyOSWZBRIDZBAGNC-UHFFFAOYSA-M
MW401.13 g/mol
LogP3.55
Rot. Bonds3

About CID 58695149

CID 58695149 (PubChem CID 58695149) has the molecular formula C18H12InN3O and a molecular weight of 401.13 g/mol.

Molecular Properties

Compound NameCID 58695149
PubChem CID58695149
Molecular FormulaC18H12InN3O
Molecular Weight401.13 g/mol
Exact Mass401.00
IUPAC Name—
SMILES[In]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1
InChIInChI=1S/C18H13N3O.In/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h1-12,22H;/q;+1/p-1
InChIKeyOSWZBRIDZBAGNC-UHFFFAOYSA-M
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58695149?
The IUPAC name of CID 58695149 (CID 58695149) is not available.
What is the SMILES notation for CID 58695149?
The canonical SMILES for CID 58695149 is [In]Oc1ccccc1-c1nc2cccnc2n1-c1ccccc1.
What is the InChIKey of CID 58695149?
The InChIKey is OSWZBRIDZBAGNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13N3O.In/c22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;/h1-12,22H;/q;+1/p-1.
What are the key properties of CID 58695149?
CID 58695149 has a molecular weight of 401.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58695149 is sourced from PubChem (CID 58695149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).