4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

C17H21N3S — CID 3930669

IUPAC4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(C)c2c(CCCCN)c(-c3nccs3)[nH]c12
InChIInChI=1S/C17H21N3S/c1-11-6-7-12(2)15-14(11)13(5-3-4-8-18)16(20-15)17-19-9-10-21-17/h6-7,9-10,20H,3-5,8,18H2,1-2H3
InChIKeyONNTZCZZVOSPLP-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.19
Rot. Bonds5

About 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3930669) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3930669
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(C)c2c(CCCCN)c(-c3nccs3)[nH]c12
InChIInChI=1S/C17H21N3S/c1-11-6-7-12(2)15-14(11)13(5-3-4-8-18)16(20-15)17-19-9-10-21-17/h6-7,9-10,20H,3-5,8,18H2,1-2H3
InChIKeyONNTZCZZVOSPLP-UHFFFAOYSA-N
XLogP4.19
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 3930669) is 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is Cc1ccc(C)c2c(CCCCN)c(-c3nccs3)[nH]c12.
What is the InChIKey of 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ONNTZCZZVOSPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-11-6-7-12(2)15-14(11)13(5-3-4-8-18)16(20-15)17-19-9-10-21-17/h6-7,9-10,20H,3-5,8,18H2,1-2H3.
What are the key properties of 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3930669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).