2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline

C28H21N5S2 — CID 157168054

IUPAC2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline
SMILESc1ccc2c(c1)CCN2.c1ccc2nccnc2c1.c1cnc2c(n1)c1ccsc1c1ccsc12
InChIInChI=1S/C12H6N2S2.C8H6N2.C8H9N/c1-5-15-11-7(1)9-10(14-4-3-13-9)12-8(11)2-6-16-12;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8/h1-6H;1-6H;1-4,9H,5-6H2
InChIKeyANDKYUZAJVGDLJ-UHFFFAOYSA-N
MW491.65 g/mol
LogP7.34
Rot. Bonds

About 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline

2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline (PubChem CID 157168054) has the molecular formula C28H21N5S2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline.

Molecular Properties

Compound Name2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline
PubChem CID157168054
Molecular FormulaC28H21N5S2
Molecular Weight491.65 g/mol
Exact Mass491.12
IUPAC Name2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline
SMILESc1ccc2c(c1)CCN2.c1ccc2nccnc2c1.c1cnc2c(n1)c1ccsc1c1ccsc12
InChIInChI=1S/C12H6N2S2.C8H6N2.C8H9N/c1-5-15-11-7(1)9-10(14-4-3-13-9)12-8(11)2-6-16-12;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8/h1-6H;1-6H;1-4,9H,5-6H2
InChIKeyANDKYUZAJVGDLJ-UHFFFAOYSA-N
XLogP7.34
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline?
The IUPAC name of 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline (CID 157168054) is 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline.
What is the SMILES notation for 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline?
The canonical SMILES for 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline is c1ccc2c(c1)CCN2.c1ccc2nccnc2c1.c1cnc2c(n1)c1ccsc1c1ccsc12.
What is the InChIKey of 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline?
The InChIKey is ANDKYUZAJVGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S2.C8H6N2.C8H9N/c1-5-15-11-7(1)9-10(14-4-3-13-9)12-8(11)2-6-16-12;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8/h1-6H;1-6H;1-4,9H,5-6H2.
What are the key properties of 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline?
2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline has a molecular weight of 491.65 g/mol, XLogP of 7.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-indole;3,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),9,12,14-heptaene;quinoxaline is sourced from PubChem (CID 157168054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).