4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine

C17H19BrN2S — CID 3264919

IUPAC4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3sccc3Br)c(CCCCN)c2c1
InChIInChI=1S/C17H19BrN2S/c1-11-5-6-15-13(10-11)12(4-2-3-8-19)16(20-15)17-14(18)7-9-21-17/h5-7,9-10,20H,2-4,8,19H2,1H3
InChIKeyWREXBWZCRGRKLJ-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.25
Rot. Bonds5

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

4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3264919) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3264919
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3sccc3Br)c(CCCCN)c2c1
InChIInChI=1S/C17H19BrN2S/c1-11-5-6-15-13(10-11)12(4-2-3-8-19)16(20-15)17-14(18)7-9-21-17/h5-7,9-10,20H,2-4,8,19H2,1H3
InChIKeyWREXBWZCRGRKLJ-UHFFFAOYSA-N
XLogP5.25
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.25
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-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 5013299
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine (CID 3264919) is 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2[nH]c(-c3sccc3Br)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is WREXBWZCRGRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-11-5-6-15-13(10-11)12(4-2-3-8-19)16(20-15)17-14(18)7-9-21-17/h5-7,9-10,20H,2-4,8,19H2,1H3.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 363.32 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3264919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).