4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine

C28H32N2O — CID 4287301

IUPAC4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)c(CCCCN)c2c1
InChIInChI=1S/C28H32N2O/c1-2-3-11-21-17-18-26-25(20-21)23(14-9-10-19-29)28(30-26)24-15-7-8-16-27(24)31-22-12-5-4-6-13-22/h4-8,12-13,15-18,20,30H,2-3,9-11,14,19,29H2,1H3
InChIKeyOIKJXRKOSIQECX-UHFFFAOYSA-N
MW412.58 g/mol
LogP7.25
Rot. Bonds10

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

4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4287301) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4287301
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)c(CCCCN)c2c1
InChIInChI=1S/C28H32N2O/c1-2-3-11-21-17-18-26-25(20-21)23(14-9-10-19-29)28(30-26)24-15-7-8-16-27(24)31-22-12-5-4-6-13-22/h4-8,12-13,15-18,20,30H,2-3,9-11,14,19,29H2,1H3
InChIKeyOIKJXRKOSIQECX-UHFFFAOYSA-N
XLogP7.25
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3462765
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 4287301) is 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is CCCCc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is OIKJXRKOSIQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-2-3-11-21-17-18-26-25(20-21)23(14-9-10-19-29)28(30-26)24-15-7-8-16-27(24)31-22-12-5-4-6-13-22/h4-8,12-13,15-18,20,30H,2-3,9-11,14,19,29H2,1H3.
What are the key properties of 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 412.58 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4287301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).