1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one

C25H23N3O4 — CID 44820338

IUPAC1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCc2c(nc(Cc3ccc4c(c3)OCO4)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C25H23N3O4/c1-14(29)25(30)28-9-8-17-20(12-28)26-19(10-15-6-7-21-22(11-15)32-13-31-21)24-23(17)16-4-2-3-5-18(16)27-24/h2-7,11,14,27,29H,8-10,12-13H2,1H3
InChIKeyWRHABDCKHKXFCT-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.30
Rot. Bonds3

About 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one

1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one (PubChem CID 44820338) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one
PubChem CID44820338
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCc2c(nc(Cc3ccc4c(c3)OCO4)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C25H23N3O4/c1-14(29)25(30)28-9-8-17-20(12-28)26-19(10-15-6-7-21-22(11-15)32-13-31-21)24-23(17)16-4-2-3-5-18(16)27-24/h2-7,11,14,27,29H,8-10,12-13H2,1H3
InChIKeyWRHABDCKHKXFCT-UHFFFAOYSA-N
XLogP3.30
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one (CID 44820338) is 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCc2c(nc(Cc3ccc4c(c3)OCO4)c3[nH]c4ccccc4c23)C1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one?
The InChIKey is WRHABDCKHKXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-14(29)25(30)28-9-8-17-20(12-28)26-19(10-15-6-7-21-22(11-15)32-13-31-21)24-23(17)16-4-2-3-5-18(16)27-24/h2-7,11,14,27,29H,8-10,12-13H2,1H3.
What are the key properties of 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one?
1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one has a molecular weight of 429.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-ylmethyl)-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 44820338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).