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

C25H34N2O3 — CID 3914756

IUPAC4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(CCCCN)c2c1
InChIInChI=1S/C25H34N2O3/c1-5-6-9-17-11-12-21-20(14-17)19(10-7-8-13-26)24(27-21)18-15-22(28-2)25(30-4)23(16-18)29-3/h11-12,14-16,27H,5-10,13,26H2,1-4H3
InChIKeyIKOUCVOZAMPDEO-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.48
Rot. Bonds11

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

4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3914756) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3914756
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(CCCCN)c2c1
InChIInChI=1S/C25H34N2O3/c1-5-6-9-17-11-12-21-20(14-17)19(10-7-8-13-26)24(27-21)18-15-22(28-2)25(30-4)23(16-18)29-3/h11-12,14-16,27H,5-10,13,26H2,1-4H3
InChIKeyIKOUCVOZAMPDEO-UHFFFAOYSA-N
XLogP5.48
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.48
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-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4287301
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3901641
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 3914756) is 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is CCCCc1ccc2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is IKOUCVOZAMPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-6-9-17-11-12-21-20(14-17)19(10-7-8-13-26)24(27-21)18-15-22(28-2)25(30-4)23(16-18)29-3/h11-12,14-16,27H,5-10,13,26H2,1-4H3.
What are the key properties of 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 410.56 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3914756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).