2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid

C21H24N2O3 — CID 3893491

IUPAC2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C21H24N2O3/c1-26-16-8-6-15(7-9-16)21-17(4-2-3-11-22)18-12-14(13-20(24)25)5-10-19(18)23-21/h5-10,12,23H,2-4,11,13,22H2,1H3,(H,24,25)
InChIKeyFKOWIIIPZRKZTE-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.75
Rot. Bonds8

About 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid

2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid (PubChem CID 3893491) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
PubChem CID3893491
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C21H24N2O3/c1-26-16-8-6-15(7-9-16)21-17(4-2-3-11-22)18-12-14(13-20(24)25)5-10-19(18)23-21/h5-10,12,23H,2-4,11,13,22H2,1H3,(H,24,25)
InChIKeyFKOWIIIPZRKZTE-UHFFFAOYSA-N
XLogP3.75
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
CID 5167413
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
CID 3997182
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid (CID 3893491) is 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid is COc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid?
The InChIKey is FKOWIIIPZRKZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-16-8-6-15(7-9-16)21-17(4-2-3-11-22)18-12-14(13-20(24)25)5-10-19(18)23-21/h5-10,12,23H,2-4,11,13,22H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid has a molecular weight of 352.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 3893491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).