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

C24H28N2S — CID 4687429

IUPAC4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cc4ccccc4s3)c(CCCCN)c2c1
InChIInChI=1S/C24H28N2S/c1-2-3-8-17-12-13-21-20(15-17)19(10-6-7-14-25)24(26-21)23-16-18-9-4-5-11-22(18)27-23/h4-5,9,11-13,15-16,26H,2-3,6-8,10,14,25H2,1H3
InChIKeyKUJCGQJJSRNRST-UHFFFAOYSA-N
MW376.57 g/mol
LogP6.67
Rot. Bonds8

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

4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4687429) has the molecular formula C24H28N2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
PubChem CID4687429
Molecular FormulaC24H28N2S
Molecular Weight376.57 g/mol
Exact Mass376.20
IUPAC Name4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cc4ccccc4s3)c(CCCCN)c2c1
InChIInChI=1S/C24H28N2S/c1-2-3-8-17-12-13-21-20(15-17)19(10-6-7-14-25)24(26-21)23-16-18-9-4-5-11-22(18)27-23/h4-5,9,11-13,15-16,26H,2-3,6-8,10,14,25H2,1H3
InChIKeyKUJCGQJJSRNRST-UHFFFAOYSA-N
XLogP6.67
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine
CID 4026811
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4287301
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
10-tetradecyl-7H-benzo[c]carbazole
CID 4557971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine (CID 4687429) is 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine is CCCCc1ccc2[nH]c(-c3cc4ccccc4s3)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is KUJCGQJJSRNRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2S/c1-2-3-8-17-12-13-21-20(15-17)19(10-6-7-14-25)24(26-21)23-16-18-9-4-5-11-22(18)27-23/h4-5,9,11-13,15-16,26H,2-3,6-8,10,14,25H2,1H3.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 376.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4687429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).