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

C23H23N5O2 — CID 58382139

IUPAC4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C5CCOCC5)n43)[nH]1)cn2C
InChIInChI=1S/C23H23N5O2/c1-27-13-18(17-9-16(29-2)3-4-20(17)27)19-10-21-22(26-19)24-11-15-12-25-23(28(15)21)14-5-7-30-8-6-14/h3-4,9-14,26H,5-8H2,1-2H3
InChIKeyIGMHCIDIZHTAAS-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.27
Rot. Bonds3

About 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-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-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382139) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-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-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382139
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C5CCOCC5)n43)[nH]1)cn2C
InChIInChI=1S/C23H23N5O2/c1-27-13-18(17-9-16(29-2)3-4-20(17)27)19-10-21-22(26-19)24-11-15-12-25-23(28(15)21)14-5-7-30-8-6-14/h3-4,9-14,26H,5-8H2,1-2H3
InChIKeyIGMHCIDIZHTAAS-UHFFFAOYSA-N
XLogP4.27
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-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-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382139) is 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C5CCOCC5)n43)[nH]1)cn2C.
What is the InChIKey of 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IGMHCIDIZHTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-27-13-18(17-9-16(29-2)3-4-20(17)27)19-10-21-22(26-19)24-11-15-12-25-23(28(15)21)14-5-7-30-8-6-14/h3-4,9-14,26H,5-8H2,1-2H3.
What are the key properties of 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-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-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 401.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).