2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid

C22H24N2O4 — CID 3893333

IUPAC2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
SMILESNCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2ccc(CC(=O)O)cc12
InChIInChI=1S/C22H24N2O4/c23-8-2-1-3-16-17-11-14(12-21(25)26)4-6-18(17)24-22(16)15-5-7-19-20(13-15)28-10-9-27-19/h4-7,11,13,24H,1-3,8-10,12,23H2,(H,25,26)
InChIKeyBUSDWVBEBRAAOE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.51
Rot. Bonds7

About 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid

2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid (PubChem CID 3893333) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
PubChem CID3893333
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
SMILESNCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2ccc(CC(=O)O)cc12
InChIInChI=1S/C22H24N2O4/c23-8-2-1-3-16-17-11-14(12-21(25)26)4-6-18(17)24-22(16)15-5-7-19-20(13-15)28-10-9-27-19/h4-7,11,13,24H,1-3,8-10,12,23H2,(H,25,26)
InChIKeyBUSDWVBEBRAAOE-UHFFFAOYSA-N
XLogP3.51
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.51
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-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
CID 5126249
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid (CID 3893333) is 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid is NCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2ccc(CC(=O)O)cc12.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid?
The InChIKey is BUSDWVBEBRAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c23-8-2-1-3-16-17-11-14(12-21(25)26)4-6-18(17)24-22(16)15-5-7-19-20(13-15)28-10-9-27-19/h4-7,11,13,24H,1-3,8-10,12,23H2,(H,25,26).
What are the key properties of 2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid has a molecular weight of 380.44 g/mol, XLogP of 3.51, 7 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-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 3893333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).