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

C23H23BrN2OS — CID 5131275

IUPAC4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C23H23BrN2OS/c24-22-12-11-21(28-22)23-18(8-4-5-13-25)19-14-17(9-10-20(19)26-23)27-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,26H,4-5,8,13,15,25H2
InChIKeyRBTUOTBATQQSSF-UHFFFAOYSA-N
MW455.42 g/mol
LogP6.52
Rot. Bonds8

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

4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 5131275) has the molecular formula C23H23BrN2OS and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
PubChem CID5131275
Molecular FormulaC23H23BrN2OS
Molecular Weight455.42 g/mol
Exact Mass454.07
IUPAC Name4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C23H23BrN2OS/c24-22-12-11-21(28-22)23-18(8-4-5-13-25)19-14-17(9-10-20(19)26-23)27-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,26H,4-5,8,13,15,25H2
InChIKeyRBTUOTBATQQSSF-UHFFFAOYSA-N
XLogP6.52
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 4012786
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
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-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (CID 5131275) is 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)s2)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is RBTUOTBATQQSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2OS/c24-22-12-11-21(28-22)23-18(8-4-5-13-25)19-14-17(9-10-20(19)26-23)27-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,26H,4-5,8,13,15,25H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 455.42 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5131275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).