4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline

C21H27N3O — CID 3997182

IUPAC4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc2[nH]c(-c3ccc(N(C)C)cc3)c(CCCCN)c2c1
InChIInChI=1S/C21H27N3O/c1-24(2)16-9-7-15(8-10-16)21-18(6-4-5-13-22)19-14-17(25-3)11-12-20(19)23-21/h7-12,14,23H,4-6,13,22H2,1-3H3
InChIKeyLYWCOXSZCWLKGR-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.19
Rot. Bonds7

About 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline

4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline (PubChem CID 3997182) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
PubChem CID3997182
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc2[nH]c(-c3ccc(N(C)C)cc3)c(CCCCN)c2c1
InChIInChI=1S/C21H27N3O/c1-24(2)16-9-7-15(8-10-16)21-18(6-4-5-13-22)19-14-17(25-3)11-12-20(19)23-21/h7-12,14,23H,4-6,13,22H2,1-3H3
InChIKeyLYWCOXSZCWLKGR-UHFFFAOYSA-N
XLogP4.19
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline
CID 3484514
2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
CID 5167413
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 3953124
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline (CID 3997182) is 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline is COc1ccc2[nH]c(-c3ccc(N(C)C)cc3)c(CCCCN)c2c1.
What is the InChIKey of 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline?
The InChIKey is LYWCOXSZCWLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-24(2)16-9-7-15(8-10-16)21-18(6-4-5-13-22)19-14-17(25-3)11-12-20(19)23-21/h7-12,14,23H,4-6,13,22H2,1-3H3.
What are the key properties of 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline?
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline has a molecular weight of 337.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 3997182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).