4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C19H14F3N5O — CID 53247379

IUPAC4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C(F)(F)F)n43)[nH]1)cn2C
InChIInChI=1S/C19H14F3N5O/c1-26-9-13(12-5-11(28-2)3-4-15(12)26)14-6-16-17(25-14)23-7-10-8-24-18(27(10)16)19(20,21)22/h3-9,25H,1-2H3
InChIKeyOWOQSTULZOWOKK-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.40
Rot. Bonds2

About 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 53247379) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID53247379
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C(F)(F)F)n43)[nH]1)cn2C
InChIInChI=1S/C19H14F3N5O/c1-26-9-13(12-5-11(28-2)3-4-15(12)26)14-6-16-17(25-14)23-7-10-8-24-18(27(10)16)19(20,21)22/h3-9,25H,1-2H3
InChIKeyOWOQSTULZOWOKK-UHFFFAOYSA-N
XLogP4.40
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 53247379) is 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C(F)(F)F)n43)[nH]1)cn2C.
What is the InChIKey of 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is OWOQSTULZOWOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-26-9-13(12-5-11(28-2)3-4-15(12)26)14-6-16-17(25-14)23-7-10-8-24-18(27(10)16)19(20,21)22/h3-9,25H,1-2H3.
What are the key properties of 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 385.35 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1-methylindol-3-yl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 53247379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).