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

C21H22N2S — CID 3879590

IUPAC4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C21H22N2S/c1-14-7-6-10-16-17(9-4-5-12-22)21(23-20(14)16)19-13-15-8-2-3-11-18(15)24-19/h2-3,6-8,10-11,13,23H,4-5,9,12,22H2,1H3
InChIKeyQDXHHIOCTGSNFV-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.64
Rot. Bonds5

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

4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3879590) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3879590
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12
InChIInChI=1S/C21H22N2S/c1-14-7-6-10-16-17(9-4-5-12-22)21(23-20(14)16)19-13-15-8-2-3-11-18(15)24-19/h2-3,6-8,10-11,13,23H,4-5,9,12,22H2,1H3
InChIKeyQDXHHIOCTGSNFV-UHFFFAOYSA-N
XLogP5.64
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.64
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-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-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-(7-methyl-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 5160195
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3879590) is 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine is Cc1cccc2c(CCCCN)c(-c3cc4ccccc4s3)[nH]c12.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is QDXHHIOCTGSNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-14-7-6-10-16-17(9-4-5-12-22)21(23-20(14)16)19-13-15-8-2-3-11-18(15)24-19/h2-3,6-8,10-11,13,23H,4-5,9,12,22H2,1H3.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 334.49 g/mol, XLogP of 5.64, 5 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-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3879590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).