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

C20H23N3O2 — CID 5139292

IUPAC2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
SMILESCc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)nc1
InChIInChI=1S/C20H23N3O2/c1-13-5-7-18(22-12-13)20-15(4-2-3-9-21)16-10-14(11-19(24)25)6-8-17(16)23-20/h5-8,10,12,23H,2-4,9,11,21H2,1H3,(H,24,25)
InChIKeyZWGLSOAOGLMQRI-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.45
Rot. Bonds7

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

2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid (PubChem CID 5139292) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
PubChem CID5139292
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
SMILESCc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)nc1
InChIInChI=1S/C20H23N3O2/c1-13-5-7-18(22-12-13)20-15(4-2-3-9-21)16-10-14(11-19(24)25)6-8-17(16)23-20/h5-8,10,12,23H,2-4,9,11,21H2,1H3,(H,24,25)
InChIKeyZWGLSOAOGLMQRI-UHFFFAOYSA-N
XLogP3.45
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
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-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
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-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[7-fluoro-2-(5-methyl-2-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 3397207
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid (CID 5139292) is 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid is Cc1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)nc1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The InChIKey is ZWGLSOAOGLMQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-5-7-18(22-12-13)20-15(4-2-3-9-21)16-10-14(11-19(24)25)6-8-17(16)23-20/h5-8,10,12,23H,2-4,9,11,21H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 3.45, 7 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-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 5139292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).