2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one

C18H16IN3O3 — CID 170206613

IUPAC2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one
SMILESCOc1cc2nccc(-c3[nH]c4c(c3I)C(=O)CCC4)c2nc1OC
InChIInChI=1S/C18H16IN3O3/c1-24-13-8-11-16(22-18(13)25-2)9(6-7-20-11)17-15(19)14-10(21-17)4-3-5-12(14)23/h6-8,21H,3-5H2,1-2H3
InChIKeyURBWMFKBTMSSFJ-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.77
Rot. Bonds3

About 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one

2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one (PubChem CID 170206613) has the molecular formula C18H16IN3O3 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one
PubChem CID170206613
Molecular FormulaC18H16IN3O3
Molecular Weight449.25 g/mol
Exact Mass449.02
IUPAC Name2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one
SMILESCOc1cc2nccc(-c3[nH]c4c(c3I)C(=O)CCC4)c2nc1OC
InChIInChI=1S/C18H16IN3O3/c1-24-13-8-11-16(22-18(13)25-2)9(6-7-20-11)17-15(19)14-10(21-17)4-3-5-12(14)23/h6-8,21H,3-5H2,1-2H3
InChIKeyURBWMFKBTMSSFJ-UHFFFAOYSA-N
XLogP3.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one (CID 170206613) is 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one is COc1cc2nccc(-c3[nH]c4c(c3I)C(=O)CCC4)c2nc1OC.
What is the InChIKey of 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is URBWMFKBTMSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3/c1-24-13-8-11-16(22-18(13)25-2)9(6-7-20-11)17-15(19)14-10(21-17)4-3-5-12(14)23/h6-8,21H,3-5H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one?
2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 449.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 170206613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).