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

C22H26N2O4 — CID 5035920

IUPAC2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1OC
InChIInChI=1S/C22H26N2O4/c1-27-19-8-5-7-16(22(19)28-2)21-15(6-3-4-11-23)17-12-14(13-20(25)26)9-10-18(17)24-21/h5,7-10,12,24H,3-4,6,11,13,23H2,1-2H3,(H,25,26)
InChIKeyGOBKYGDBAIWTJV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.76
Rot. Bonds9

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

2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid (PubChem CID 5035920) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
PubChem CID5035920
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1OC
InChIInChI=1S/C22H26N2O4/c1-27-19-8-5-7-16(22(19)28-2)21-15(6-3-4-11-23)17-12-14(13-20(25)26)9-10-18(17)24-21/h5,7-10,12,24H,3-4,6,11,13,23H2,1-2H3,(H,25,26)
InChIKeyGOBKYGDBAIWTJV-UHFFFAOYSA-N
XLogP3.76
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 3934943
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
4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4545221
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid (CID 5035920) is 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid is COc1cccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)c1OC.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid?
The InChIKey is GOBKYGDBAIWTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-19-8-5-7-16(22(19)28-2)21-15(6-3-4-11-23)17-12-14(13-20(25)26)9-10-18(17)24-21/h5,7-10,12,24H,3-4,6,11,13,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid has a molecular weight of 382.46 g/mol, XLogP of 3.76, 9 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-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 5035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).