3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C18H23N5O — CID 91796034

IUPAC3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2ccc3ccccc32)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O/c1-24-9-8-23-17(20-21-18(23)14-10-15(19)11-14)12-22-7-6-13-4-2-3-5-16(13)22/h2-7,14-15H,8-12,19H2,1H3
InChIKeyNIBZGLIWDKUMCY-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.13
Rot. Bonds6

About 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91796034) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91796034
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2ccc3ccccc32)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O/c1-24-9-8-23-17(20-21-18(23)14-10-15(19)11-14)12-22-7-6-13-4-2-3-5-16(13)22/h2-7,14-15H,8-12,19H2,1H3
InChIKeyNIBZGLIWDKUMCY-UHFFFAOYSA-N
XLogP2.13
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91796034) is 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(Cn2ccc3ccccc32)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is NIBZGLIWDKUMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-24-9-8-23-17(20-21-18(23)14-10-15(19)11-14)12-22-7-6-13-4-2-3-5-16(13)22/h2-7,14-15H,8-12,19H2,1H3.
What are the key properties of 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 325.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(indol-1-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91796034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).