3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine

C31H27N5S — CID 171073724

IUPAC3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine
SMILESCc1nn(C)c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)c(C)nn6C)ccc3N4C)cc12
InChIInChI=1S/C31H27N5S/c1-18-24-14-20(6-10-26(24)35(4)32-18)22-8-12-28-30(16-22)37-31-17-23(9-13-29(31)34(28)3)21-7-11-27-25(15-21)19(2)33-36(27)5/h6-17H,1-5H3
InChIKeyJFVOWBMWNDMEMQ-UHFFFAOYSA-N
MW501.66 g/mol
LogP7.64
Rot. Bonds2

About 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine

3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine (PubChem CID 171073724) has the molecular formula C31H27N5S and a molecular weight of 501.66 g/mol. Its IUPAC name is 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine.

Molecular Properties

Compound Name3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine
PubChem CID171073724
Molecular FormulaC31H27N5S
Molecular Weight501.66 g/mol
Exact Mass501.20
IUPAC Name3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine
SMILESCc1nn(C)c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)c(C)nn6C)ccc3N4C)cc12
InChIInChI=1S/C31H27N5S/c1-18-24-14-20(6-10-26(24)35(4)32-18)22-8-12-28-30(16-22)37-31-17-23(9-13-29(31)34(28)3)21-7-11-27-25(15-21)19(2)33-36(27)5/h6-17H,1-5H3
InChIKeyJFVOWBMWNDMEMQ-UHFFFAOYSA-N
XLogP7.64
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine?
The IUPAC name of 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine (CID 171073724) is 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine.
What is the SMILES notation for 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine?
The canonical SMILES for 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine is Cc1nn(C)c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)c(C)nn6C)ccc3N4C)cc12.
What is the InChIKey of 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine?
The InChIKey is JFVOWBMWNDMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5S/c1-18-24-14-20(6-10-26(24)35(4)32-18)22-8-12-28-30(16-22)37-31-17-23(9-13-29(31)34(28)3)21-7-11-27-25(15-21)19(2)33-36(27)5/h6-17H,1-5H3.
What are the key properties of 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine?
3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine has a molecular weight of 501.66 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1,3-dimethylindazol-5-yl)-10-methylphenothiazine is sourced from PubChem (CID 171073724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).