4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine

C20H25BrN2S — CID 4997507

IUPAC4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1cccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12
InChIInChI=1S/C20H25BrN2S/c1-3-13(2)14-8-6-9-15-16(7-4-5-12-22)20(23-19(14)15)17-10-11-18(21)24-17/h6,8-11,13,23H,3-5,7,12,22H2,1-2H3
InChIKeyAIVUBELGSKVOHV-UHFFFAOYSA-N
MW405.41 g/mol
LogP6.45
Rot. Bonds7

About 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine

4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine (PubChem CID 4997507) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
PubChem CID4997507
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Name4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1cccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12
InChIInChI=1S/C20H25BrN2S/c1-3-13(2)14-8-6-9-15-16(7-4-5-12-22)20(23-19(14)15)17-10-11-18(21)24-17/h6,8-11,13,23H,3-5,7,12,22H2,1-2H3
InChIKeyAIVUBELGSKVOHV-UHFFFAOYSA-N
XLogP6.45
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
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-[7-butan-2-yl-2-(2,6-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3880736
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[7-butan-2-yl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3933978
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 4989080
4-[7-butan-2-yl-2-(3-chloro-4-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 3928393
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine (CID 4997507) is 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine is CCC(C)c1cccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine?
The InChIKey is AIVUBELGSKVOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2S/c1-3-13(2)14-8-6-9-15-16(7-4-5-12-22)20(23-19(14)15)17-10-11-18(21)24-17/h6,8-11,13,23H,3-5,7,12,22H2,1-2H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine has a molecular weight of 405.41 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4997507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).