4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine

C24H28N2S — CID 4026811

IUPAC4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C24H28N2S/c1-2-3-9-17-11-8-13-19-20(12-6-7-15-25)24(26-23(17)19)22-16-18-10-4-5-14-21(18)27-22/h4-5,8,10-11,13-14,16,26H,2-3,6-7,9,12,15,25H2,1H3
InChIKeySGLTXZMESNEAEH-UHFFFAOYSA-N
MW376.57 g/mol
LogP6.67
Rot. Bonds8

About 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine

4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4026811) has the molecular formula C24H28N2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine
PubChem CID4026811
Molecular FormulaC24H28N2S
Molecular Weight376.57 g/mol
Exact Mass376.20
IUPAC Name4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C24H28N2S/c1-2-3-9-17-11-8-13-19-20(12-6-7-15-25)24(26-23(17)19)22-16-18-10-4-5-14-21(18)27-22/h4-5,8,10-11,13-14,16,26H,2-3,6-7,9,12,15,25H2,1H3
InChIKeySGLTXZMESNEAEH-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-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[7-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3541792
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5034856
4-[2-(2,4-dichlorophenyl)-7-ethyl-1H-indol-3-yl]butan-1-amine
CID 4012865
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[7-ethyl-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4275710
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine (CID 4026811) is 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine is CCCCc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is SGLTXZMESNEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2S/c1-2-3-9-17-11-8-13-19-20(12-6-7-15-25)24(26-23(17)19)22-16-18-10-4-5-14-21(18)27-22/h4-5,8,10-11,13-14,16,26H,2-3,6-7,9,12,15,25H2,1H3.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-2-yl)-7-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)-7-butyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4026811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).