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

C23H26N2S — CID 4034894

IUPAC4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
SMILESCC(C)c1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C23H26N2S/c1-15(2)17-10-7-11-18-19(9-5-6-13-24)23(25-22(17)18)21-14-16-8-3-4-12-20(16)26-21/h3-4,7-8,10-12,14-15,25H,5-6,9,13,24H2,1-2H3
InChIKeyJPVNHDMYRAGWIF-UHFFFAOYSA-N
MW362.54 g/mol
LogP6.45
Rot. Bonds6

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

4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine (PubChem CID 4034894) has the molecular formula C23H26N2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
PubChem CID4034894
Molecular FormulaC23H26N2S
Molecular Weight362.54 g/mol
Exact Mass362.18
IUPAC Name4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
SMILESCC(C)c1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C23H26N2S/c1-15(2)17-10-7-11-18-19(9-5-6-13-24)23(25-22(17)18)21-14-16-8-3-4-12-20(16)26-21/h3-4,7-8,10-12,14-15,25H,5-6,9,13,24H2,1-2H3
InChIKeyJPVNHDMYRAGWIF-UHFFFAOYSA-N
XLogP6.45
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 56.45
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-butyl-1H-indol-3-yl]butan-1-amine
CID 4026811
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[7-butan-2-yl-2-(2,6-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3880736
4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4537398
4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 4989080
4-[7-butan-2-yl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3933978

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine (CID 4034894) is 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine is CC(C)c1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine?
The InChIKey is JPVNHDMYRAGWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S/c1-15(2)17-10-7-11-18-19(9-5-6-13-24)23(25-22(17)18)21-14-16-8-3-4-12-20(16)26-21/h3-4,7-8,10-12,14-15,25H,5-6,9,13,24H2,1-2H3.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine has a molecular weight of 362.54 g/mol, XLogP of 6.45, 6 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-propan-2-yl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4034894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).