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

C21H23N3S — CID 3984234

IUPAC4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc2[nH]c(-c3nc4ccccc4s3)c(CCCCN)c2c1
InChIInChI=1S/C21H23N3S/c1-2-14-10-11-17-16(13-14)15(7-5-6-12-22)20(23-17)21-24-18-8-3-4-9-19(18)25-21/h3-4,8-11,13,23H,2,5-7,12,22H2,1H3
InChIKeyYPXGHGCTWIDPLW-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.29
Rot. Bonds6

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

4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3984234) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
PubChem CID3984234
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
SMILESCCc1ccc2[nH]c(-c3nc4ccccc4s3)c(CCCCN)c2c1
InChIInChI=1S/C21H23N3S/c1-2-14-10-11-17-16(13-14)15(7-5-6-12-22)20(23-17)21-24-18-8-3-4-9-19(18)25-21/h3-4,8-11,13,23H,2,5-7,12,22H2,1H3
InChIKeyYPXGHGCTWIDPLW-UHFFFAOYSA-N
XLogP5.29
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.29
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-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4543736
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3901641

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine (CID 3984234) is 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine is CCc1ccc2[nH]c(-c3nc4ccccc4s3)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is YPXGHGCTWIDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-2-14-10-11-17-16(13-14)15(7-5-6-12-22)20(23-17)21-24-18-8-3-4-9-19(18)25-21/h3-4,8-11,13,23H,2,5-7,12,22H2,1H3.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 349.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3984234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).