1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline

C41H36N2O3 — CID 159271279

IUPAC1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C9H8.C8H7N.C8H8O.C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-6H,7H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5H2
InChIKeyKXTDHXSAESJRIQ-UHFFFAOYSA-N
MW604.75 g/mol
LogP9.47
Rot. Bonds

About 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline

1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline (PubChem CID 159271279) has the molecular formula C41H36N2O3 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline.

Molecular Properties

Compound Name1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
PubChem CID159271279
Molecular FormulaC41H36N2O3
Molecular Weight604.75 g/mol
Exact Mass604.27
IUPAC Name1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C9H8.C8H7N.C8H8O.C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-6H,7H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5H2
InChIKeyKXTDHXSAESJRIQ-UHFFFAOYSA-N
XLogP9.47
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxole;quinoline
CID 67983716
benzene;bis(2,3-dihydro-1H-indene);1H-indene;3H-indole
CID 160566551
3,4-dihydro-2H-chromene;1H-indene
CID 66618736
1,3-benzodioxole;2,3-dihydro-1-benzofuran;bis(2-methylpropane)
CID 158598846
1H-indene;quinazoline
CID 159761989
oxirane;quinoline
CID 157282028
1,4-dioxane;quinoline
CID 67077004
1H-indene;pyrazine
CID 175286554
2,3-dihydro-1-benzofuran;ethane
CID 54441538
copper;1H-indene
CID 175216856
1H-indene;methane
CID 157370172
1H-indene;methane
CID 22114429

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline?
The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline (CID 159271279) is 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline.
What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline?
The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline is C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.
What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline?
The InChIKey is KXTDHXSAESJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H8.C8H7N.C8H8O.C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-6H,7H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline?
1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline has a molecular weight of 604.75 g/mol, XLogP of 9.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline is sourced from PubChem (CID 159271279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).