4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine

C22H28N2O2 — CID 4566691

IUPAC4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(OC)cc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)c1
InChIInChI=1S/C22H28N2O2/c1-14-9-15(2)21-20(10-14)19(7-5-6-8-23)22(24-21)16-11-17(25-3)13-18(12-16)26-4/h9-13,24H,5-8,23H2,1-4H3
InChIKeyVAVLSTSFRISBHP-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.75
Rot. Bonds7

About 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4566691) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID4566691
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(OC)cc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)c1
InChIInChI=1S/C22H28N2O2/c1-14-9-15(2)21-20(10-14)19(7-5-6-8-23)22(24-21)16-11-17(25-3)13-18(12-16)26-4/h9-13,24H,5-8,23H2,1-4H3
InChIKeyVAVLSTSFRISBHP-UHFFFAOYSA-N
XLogP4.75
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.75
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-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3991450
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-methoxy-2-(2-methoxy-3-pyridinyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3380533
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[2-(3-chloro-4-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4689864
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-[2-(3-chloro-2-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3434232
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3525870
4-[2-(5-bromoquinolin-8-yl)-5-methoxy-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3331930

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 4566691) is 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine is COc1cc(OC)cc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)c1.
What is the InChIKey of 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is VAVLSTSFRISBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-14-9-15(2)21-20(10-14)19(7-5-6-8-23)22(24-21)16-11-17(25-3)13-18(12-16)26-4/h9-13,24H,5-8,23H2,1-4H3.
What are the key properties of 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 352.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4566691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).