7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H23N5O — CID 131695218

IUPAC7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOCc1nnc2n1CCN(Cc1cccc3[nH]ccc13)C(C)C2
InChIInChI=1S/C18H23N5O/c1-13-10-17-20-21-18(12-24-2)23(17)9-8-22(13)11-14-4-3-5-16-15(14)6-7-19-16/h3-7,13,19H,8-12H2,1-2H3
InChIKeyOTNOIAJIMBQLDK-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.35
Rot. Bonds4

About 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 131695218) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID131695218
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOCc1nnc2n1CCN(Cc1cccc3[nH]ccc13)C(C)C2
InChIInChI=1S/C18H23N5O/c1-13-10-17-20-21-18(12-24-2)23(17)9-8-22(13)11-14-4-3-5-16-15(14)6-7-19-16/h3-7,13,19H,8-12H2,1-2H3
InChIKeyOTNOIAJIMBQLDK-UHFFFAOYSA-N
XLogP2.35
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 131695218) is 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COCc1nnc2n1CCN(Cc1cccc3[nH]ccc13)C(C)C2.
What is the InChIKey of 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is OTNOIAJIMBQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-10-17-20-21-18(12-24-2)23(17)9-8-22(13)11-14-4-3-5-16-15(14)6-7-19-16/h3-7,13,19H,8-12H2,1-2H3.
What are the key properties of 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 325.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 131695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).