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

C24H30N2O2 — CID 3972903

IUPAC2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)18-10-8-17(9-11-18)23-19(6-4-5-13-25)20-14-16(15-22(27)28)7-12-21(20)26-23/h7-12,14,26H,4-6,13,15,25H2,1-3H3,(H,27,28)
InChIKeyYFBATQGJGWRKQU-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.04
Rot. Bonds7

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

2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid (PubChem CID 3972903) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
PubChem CID3972903
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)18-10-8-17(9-11-18)23-19(6-4-5-13-25)20-14-16(15-22(27)28)7-12-21(20)26-23/h7-12,14,26H,4-6,13,15,25H2,1-3H3,(H,27,28)
InChIKeyYFBATQGJGWRKQU-UHFFFAOYSA-N
XLogP5.04
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
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
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid (CID 3972903) is 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid is CC(C)(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid?
The InChIKey is YFBATQGJGWRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,3)18-10-8-17(9-11-18)23-19(6-4-5-13-25)20-14-16(15-22(27)28)7-12-21(20)26-23/h7-12,14,26H,4-6,13,15,25H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid has a molecular weight of 378.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 3972903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).