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

C34H38N2O — CID 3462765

IUPAC4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C34H38N2O/c35-15-7-6-10-28-30-19-26(34-20-23-16-24(21-34)18-25(17-23)22-34)13-14-31(30)36-33(28)29-11-4-5-12-32(29)37-27-8-2-1-3-9-27/h1-5,8-9,11-14,19,23-25,36H,6-7,10,15-18,20-22,35H2
InChIKeyIUAOZBAJGACYHD-UHFFFAOYSA-N
MW490.69 g/mol
LogP8.38
Rot. Bonds8

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

4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3462765) has the molecular formula C34H38N2O and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3462765
Molecular FormulaC34H38N2O
Molecular Weight490.69 g/mol
Exact Mass490.30
IUPAC Name4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C34H38N2O/c35-15-7-6-10-28-30-19-26(34-20-23-16-24(21-34)18-25(17-23)22-34)13-14-31(30)36-33(28)29-11-4-5-12-32(29)37-27-8-2-1-3-9-27/h1-5,8-9,11-14,19,23-25,36H,6-7,10,15-18,20-22,35H2
InChIKeyIUAOZBAJGACYHD-UHFFFAOYSA-N
XLogP8.38
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine with MolForge

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Related Compounds

4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3966989
4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5195253
4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3681691
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 3462765) is 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccccc2Oc2ccccc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is IUAOZBAJGACYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O/c35-15-7-6-10-28-30-19-26(34-20-23-16-24(21-34)18-25(17-23)22-34)13-14-31(30)36-33(28)29-11-4-5-12-32(29)37-27-8-2-1-3-9-27/h1-5,8-9,11-14,19,23-25,36H,6-7,10,15-18,20-22,35H2.
What are the key properties of 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 490.69 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3462765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).