2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid

C20H23N3O3 — CID 3945832

IUPAC2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)n1
InChIInChI=1S/C20H23N3O3/c1-26-18-7-4-6-17(22-18)20-14(5-2-3-10-21)15-11-13(12-19(24)25)8-9-16(15)23-20/h4,6-9,11,23H,2-3,5,10,12,21H2,1H3,(H,24,25)
InChIKeyNWKZHSFKWNLLTH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.15
Rot. Bonds8

About 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid

2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid (PubChem CID 3945832) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
PubChem CID3945832
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)n1
InChIInChI=1S/C20H23N3O3/c1-26-18-7-4-6-17(22-18)20-14(5-2-3-10-21)15-11-13(12-19(24)25)8-9-16(15)23-20/h4,6-9,11,23H,2-3,5,10,12,21H2,1H3,(H,24,25)
InChIKeyNWKZHSFKWNLLTH-UHFFFAOYSA-N
XLogP3.15
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[7-fluoro-2-(6-methoxy-2-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 4008862
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
CID 5167413
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
3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 3934943
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid (CID 3945832) is 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid is COc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)n1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid?
The InChIKey is NWKZHSFKWNLLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-18-7-4-6-17(22-18)20-14(5-2-3-10-21)15-11-13(12-19(24)25)8-9-16(15)23-20/h4,6-9,11,23H,2-3,5,10,12,21H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 3945832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).