1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole

C86H65N5O7S — CID 159201921

IUPAC1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H9N.C12H8O.C11H8O.C8H7N.C8H6O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6H,7H2;1-6,9H;1-6H;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H
InChIKeyKPJZDSYNLIQRGC-UHFFFAOYSA-N
MW1312.56 g/mol
LogP24.01
Rot. Bonds

About 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole

1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole (PubChem CID 159201921) has the molecular formula C86H65N5O7S and a molecular weight of 1312.56 g/mol. Its IUPAC name is 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole.

Molecular Properties

Compound Name1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole
PubChem CID159201921
Molecular FormulaC86H65N5O7S
Molecular Weight1312.56 g/mol
Exact Mass1311.46
IUPAC Name1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H9N.C12H8O.C11H8O.C8H7N.C8H6O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6H,7H2;1-6,9H;1-6H;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H
InChIKeyKPJZDSYNLIQRGC-UHFFFAOYSA-N
XLogP24.01
TPSA162.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.56
LogP ≤ 524.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole?
The IUPAC name of 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole (CID 159201921) is 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole.
What is the SMILES notation for 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole?
The canonical SMILES for 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole is C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole?
The InChIKey is KPJZDSYNLIQRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8O.C11H8O.C8H7N.C8H6O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6H,7H2;1-6,9H;1-6H;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H.
What are the key properties of 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole?
1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole has a molecular weight of 1312.56 g/mol, XLogP of 24.01, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan;1H-indole is sourced from PubChem (CID 159201921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).