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

C20H16F3N5O — CID 58382034

IUPAC4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CC(F)(F)F)n43)[nH]1)cn2C
InChIInChI=1S/C20H16F3N5O/c1-27-10-14(13-5-12(29-2)3-4-16(13)27)15-6-17-19(26-15)25-9-11-8-24-18(28(11)17)7-20(21,22)23/h3-6,8-10,26H,7H2,1-2H3
InChIKeyPQLWSNJCOKERPL-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.48
Rot. Bonds3

About 4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382034) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382034
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CC(F)(F)F)n43)[nH]1)cn2C
InChIInChI=1S/C20H16F3N5O/c1-27-10-14(13-5-12(29-2)3-4-16(13)27)15-6-17-19(26-15)25-9-11-8-24-18(28(11)17)7-20(21,22)23/h3-6,8-10,26H,7H2,1-2H3
InChIKeyPQLWSNJCOKERPL-UHFFFAOYSA-N
XLogP4.48
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.48
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382034) is 4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CC(F)(F)F)n43)[nH]1)cn2C.
What is the InChIKey of 4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is PQLWSNJCOKERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-27-10-14(13-5-12(29-2)3-4-16(13)27)15-6-17-19(26-15)25-9-11-8-24-18(28(11)17)7-20(21,22)23/h3-6,8-10,26H,7H2,1-2H3.
What are the key properties of 4-(5-methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 399.38 g/mol, XLogP of 4.48, 3 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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).