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

C21H24N2O2 — CID 5027955

IUPAC2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
SMILESCc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1
InChIInChI=1S/C21H24N2O2/c1-14-5-4-6-16(11-14)21-17(7-2-3-10-22)18-12-15(13-20(24)25)8-9-19(18)23-21/h4-6,8-9,11-12,23H,2-3,7,10,13,22H2,1H3,(H,24,25)
InChIKeyFRBKZWXSXIEGFJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.05
Rot. Bonds7

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

2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid (PubChem CID 5027955) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
PubChem CID5027955
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
SMILESCc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1
InChIInChI=1S/C21H24N2O2/c1-14-5-4-6-16(11-14)21-17(7-2-3-10-22)18-12-15(13-20(24)25)8-9-19(18)23-21/h4-6,8-9,11-12,23H,2-3,7,10,13,22H2,1H3,(H,24,25)
InChIKeyFRBKZWXSXIEGFJ-UHFFFAOYSA-N
XLogP4.05
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.05
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-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
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-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid (CID 5027955) is 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid is Cc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid?
The InChIKey is FRBKZWXSXIEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14-5-4-6-16(11-14)21-17(7-2-3-10-22)18-12-15(13-20(24)25)8-9-19(18)23-21/h4-6,8-9,11-12,23H,2-3,7,10,13,22H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid has a molecular weight of 336.44 g/mol, XLogP of 4.05, 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-(3-methylphenyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 5027955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).