9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

C30H28N2O5 — CID 171059338

IUPAC9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(NCC5Cc6ccccc6C5)nc4)c2cc1OC)COC3=O
InChIInChI=1S/C30H28N2O5/c1-34-24-12-21-22(13-25(24)35-2)29(36-3)28-23(16-37-30(28)33)27(21)20-8-9-26(32-15-20)31-14-17-10-18-6-4-5-7-19(18)11-17/h4-9,12-13,15,17H,10-11,14,16H2,1-3H3,(H,31,32)
InChIKeyZAIIRBOIMPUVSZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.42
Rot. Bonds7

About 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059338) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID171059338
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(NCC5Cc6ccccc6C5)nc4)c2cc1OC)COC3=O
InChIInChI=1S/C30H28N2O5/c1-34-24-12-21-22(13-25(24)35-2)29(36-3)28-23(16-37-30(28)33)27(21)20-8-9-26(32-15-20)31-14-17-10-18-6-4-5-7-19(18)11-17/h4-9,12-13,15,17H,10-11,14,16H2,1-3H3,(H,31,32)
InChIKeyZAIIRBOIMPUVSZ-UHFFFAOYSA-N
XLogP5.42
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 171059338) is 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2c(OC)c3c(c(-c4ccc(NCC5Cc6ccccc6C5)nc4)c2cc1OC)COC3=O.
What is the InChIKey of 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is ZAIIRBOIMPUVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-34-24-12-21-22(13-25(24)35-2)29(36-3)28-23(16-37-30(28)33)27(21)20-8-9-26(32-15-20)31-14-17-10-18-6-4-5-7-19(18)11-17/h4-9,12-13,15,17H,10-11,14,16H2,1-3H3,(H,31,32).
What are the key properties of 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 496.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(2,3-dihydro-1H-inden-2-ylmethylamino)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).