3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine

C30H24N4O2S — CID 171073477

IUPAC3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine
SMILESCOc1ccc2[nH]c(-c3ccc4c(c3)Sc3cc(-c5cc6cc(OC)ccc6[nH]5)cnc3N4C)cc2c1
InChIInChI=1S/C30H24N4O2S/c1-34-27-9-4-17(25-12-18-10-21(35-2)5-7-23(18)32-25)14-28(27)37-29-15-20(16-31-30(29)34)26-13-19-11-22(36-3)6-8-24(19)33-26/h4-16,32-33H,1-3H3
InChIKeyFMPXPHGNJASVBH-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.63
Rot. Bonds4

About 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine

3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine (PubChem CID 171073477) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine
PubChem CID171073477
Molecular FormulaC30H24N4O2S
Molecular Weight504.62 g/mol
Exact Mass504.16
IUPAC Name3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine
SMILESCOc1ccc2[nH]c(-c3ccc4c(c3)Sc3cc(-c5cc6cc(OC)ccc6[nH]5)cnc3N4C)cc2c1
InChIInChI=1S/C30H24N4O2S/c1-34-27-9-4-17(25-12-18-10-21(35-2)5-7-23(18)32-25)14-28(27)37-29-15-20(16-31-30(29)34)26-13-19-11-22(36-3)6-8-24(19)33-26/h4-16,32-33H,1-3H3
InChIKeyFMPXPHGNJASVBH-UHFFFAOYSA-N
XLogP7.63
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine?
The IUPAC name of 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine (CID 171073477) is 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine?
The canonical SMILES for 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine is COc1ccc2[nH]c(-c3ccc4c(c3)Sc3cc(-c5cc6cc(OC)ccc6[nH]5)cnc3N4C)cc2c1.
What is the InChIKey of 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine?
The InChIKey is FMPXPHGNJASVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-34-27-9-4-17(25-12-18-10-21(35-2)5-7-23(18)32-25)14-28(27)37-29-15-20(16-31-30(29)34)26-13-19-11-22(36-3)6-8-24(19)33-26/h4-16,32-33H,1-3H3.
What are the key properties of 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine?
3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine has a molecular weight of 504.62 g/mol, XLogP of 7.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(5-methoxy-1H-indol-2-yl)-10-methylpyrido[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 171073477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).