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

C24H24BrN3O — CID 4012786

IUPAC4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cncc(Br)c2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H24BrN3O/c25-19-12-18(14-27-15-19)24-21(8-4-5-11-26)22-13-20(9-10-23(22)28-24)29-16-17-6-2-1-3-7-17/h1-3,6-7,9-10,12-15,28H,4-5,8,11,16,26H2
InChIKeyVNZBHXUHFDLMQM-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.85
Rot. Bonds8

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

4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 4012786) has the molecular formula C24H24BrN3O and a molecular weight of 450.38 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
PubChem CID4012786
Molecular FormulaC24H24BrN3O
Molecular Weight450.38 g/mol
Exact Mass449.11
IUPAC Name4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cncc(Br)c2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H24BrN3O/c25-19-12-18(14-27-15-19)24-21(8-4-5-11-26)22-13-20(9-10-23(22)28-24)29-16-17-6-2-1-3-7-17/h1-3,6-7,9-10,12-15,28H,4-5,8,11,16,26H2
InChIKeyVNZBHXUHFDLMQM-UHFFFAOYSA-N
XLogP5.85
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
4-[2-(5-bromo-3-pyridinyl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 3359187
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
3-bromo-5-phenylmethoxypyridine
CID 15389198
4-(5-iodo-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 3287232
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (CID 4012786) is 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cncc(Br)c2)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is VNZBHXUHFDLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O/c25-19-12-18(14-27-15-19)24-21(8-4-5-11-26)22-13-20(9-10-23(22)28-24)29-16-17-6-2-1-3-7-17/h1-3,6-7,9-10,12-15,28H,4-5,8,11,16,26H2.
What are the key properties of 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 450.38 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4012786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).