12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C22H26N4O — CID 110220991

IUPAC12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c2cc(OC)ccc21
InChIInChI=1S/C22H26N4O/c1-4-25-12-15(18-10-17(27-3)6-8-21(18)25)13-26-16-5-7-22(26)19-11-23-14(2)24-20(19)9-16/h6,8,10-12,16,22H,4-5,7,9,13H2,1-3H3
InChIKeyPPWNRQKEAYXUQG-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.03
Rot. Bonds4

About 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110220991) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110220991
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c2cc(OC)ccc21
InChIInChI=1S/C22H26N4O/c1-4-25-12-15(18-10-17(27-3)6-8-21(18)25)13-26-16-5-7-22(26)19-11-23-14(2)24-20(19)9-16/h6,8,10-12,16,22H,4-5,7,9,13H2,1-3H3
InChIKeyPPWNRQKEAYXUQG-UHFFFAOYSA-N
XLogP4.03
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110220991) is 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c2cc(OC)ccc21.
What is the InChIKey of 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is PPWNRQKEAYXUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-4-25-12-15(18-10-17(27-3)6-8-21(18)25)13-26-16-5-7-22(26)19-11-23-14(2)24-20(19)9-16/h6,8,10-12,16,22H,4-5,7,9,13H2,1-3H3.
What are the key properties of 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 362.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110220991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).