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

C25H34N2O3 — CID 3307604

IUPAC4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc(OC)c1OC
InChIInChI=1S/C25H34N2O3/c1-25(2,3)17-10-11-20-19(15-17)18(9-7-8-12-26)23(27-20)16-13-21(28-4)24(30-6)22(14-16)29-5/h10-11,13-15,27H,7-9,12,26H2,1-6H3
InChIKeyQFNTVMVJMBQJLH-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.44
Rot. Bonds8

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

4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3307604) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3307604
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc(OC)c1OC
InChIInChI=1S/C25H34N2O3/c1-25(2,3)17-10-11-20-19(15-17)18(9-7-8-12-26)23(27-20)16-13-21(28-4)24(30-6)22(14-16)29-5/h10-11,13-15,27H,7-9,12,26H2,1-6H3
InChIKeyQFNTVMVJMBQJLH-UHFFFAOYSA-N
XLogP5.44
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[5-tert-butyl-2-(3,4-diethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4298513
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310170
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 3307604) is 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is COc1cc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc(OC)c1OC.
What is the InChIKey of 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is QFNTVMVJMBQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-25(2,3)17-10-11-20-19(15-17)18(9-7-8-12-26)23(27-20)16-13-21(28-4)24(30-6)22(14-16)29-5/h10-11,13-15,27H,7-9,12,26H2,1-6H3.
What are the key properties of 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 410.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3307604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).