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

C22H28N2O — CID 3991450

IUPAC4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1c(C)cccc1-c1[nH]c2c(C)cc(C)cc2c1CCCCN
InChIInChI=1S/C22H28N2O/c1-14-12-16(3)20-19(13-14)17(9-5-6-11-23)21(24-20)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3
InChIKeyPAPYENGMENBYAL-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.05
Rot. Bonds6

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

4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3991450) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID3991450
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1c(C)cccc1-c1[nH]c2c(C)cc(C)cc2c1CCCCN
InChIInChI=1S/C22H28N2O/c1-14-12-16(3)20-19(13-14)17(9-5-6-11-23)21(24-20)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3
InChIKeyPAPYENGMENBYAL-UHFFFAOYSA-N
XLogP5.05
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine with MolForge

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Related Compounds

4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[7-butan-2-yl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3933978
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4566691
4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4545221
4-[2-(3-chloro-4-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4689864
4-[5-methoxy-2-(2-methoxy-3-pyridinyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3380533
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[2-(1-methoxynaphthalen-2-yl)-4,6-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3884218
4-[2-(3-chloro-2-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3434232

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 3991450) is 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine is COc1c(C)cccc1-c1[nH]c2c(C)cc(C)cc2c1CCCCN.
What is the InChIKey of 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is PAPYENGMENBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-14-12-16(3)20-19(13-14)17(9-5-6-11-23)21(24-20)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3.
What are the key properties of 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 336.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3991450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).