4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

C19H25N3S — CID 5145781

IUPAC4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3nccs3)c(CCCCN)c2c1
InChIInChI=1S/C19H25N3S/c1-2-3-6-14-8-9-17-16(13-14)15(7-4-5-10-20)18(22-17)19-21-11-12-23-19/h8-9,11-13,22H,2-7,10,20H2,1H3
InChIKeyGKQJJZSXQANZDT-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.92
Rot. Bonds8

About 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5145781) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID5145781
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3nccs3)c(CCCCN)c2c1
InChIInChI=1S/C19H25N3S/c1-2-3-6-14-8-9-17-16(13-14)15(7-4-5-10-20)18(22-17)19-21-11-12-23-19/h8-9,11-13,22H,2-7,10,20H2,1H3
InChIKeyGKQJJZSXQANZDT-UHFFFAOYSA-N
XLogP4.92
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4287301
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3930669
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 5145781) is 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is CCCCc1ccc2[nH]c(-c3nccs3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is GKQJJZSXQANZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-2-3-6-14-8-9-17-16(13-14)15(7-4-5-10-20)18(22-17)19-21-11-12-23-19/h8-9,11-13,22H,2-7,10,20H2,1H3.
What are the key properties of 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 327.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5145781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).