2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid

C21H22N2O5 — CID 135730714

IUPAC2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid
SMILESCC/C(=N\c1ccc(CC(=O)O)cc1)c1c(O)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H22N2O5/c1-4-15(22-13-7-5-12(6-8-13)9-19(24)25)20-14-10-17(27-2)18(28-3)11-16(14)23-21(20)26/h5-8,10-11,23,26H,4,9H2,1-3H3,(H,24,25)/b22-15+
InChIKeyZSGKLJAOIIJKLY-PXLXIMEGSA-N
MW382.42 g/mol
LogP4.05
Rot. Bonds7

About 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid

2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid (PubChem CID 135730714) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid
PubChem CID135730714
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid
SMILESCC/C(=N\c1ccc(CC(=O)O)cc1)c1c(O)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H22N2O5/c1-4-15(22-13-7-5-12(6-8-13)9-19(24)25)20-14-10-17(27-2)18(28-3)11-16(14)23-21(20)26/h5-8,10-11,23,26H,4,9H2,1-3H3,(H,24,25)/b22-15+
InChIKeyZSGKLJAOIIJKLY-PXLXIMEGSA-N
XLogP4.05
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-methylindole-3-acetic acid
CID 76151
3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazol-9-ol
CID 5318825
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
2,3-Dimethoxypaullone
CID 396081
6-(Benzyloxy)-5-methoxy-1H-indole-2-carboxylic acid
CID 260801
Claulansine H
CID 57409552
Claulansine J
CID 57409655
Clausine N
CID 11954806
5,6-Dimethoyxindole-2-carboxylic acid
CID 139035
Neocarazostatin B
CID 11667520
1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 262698
3-{[(3,4,5-trimethoxyphenyl)amino]methylene}-1,3-dihydro-2H-indol-2-one
CID 2859793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid (CID 135730714) is 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid is CC/C(=N\c1ccc(CC(=O)O)cc1)c1c(O)[nH]c2cc(OC)c(OC)cc12.
What is the InChIKey of 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid?
The InChIKey is ZSGKLJAOIIJKLY-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-15(22-13-7-5-12(6-8-13)9-19(24)25)20-14-10-17(27-2)18(28-3)11-16(14)23-21(20)26/h5-8,10-11,23,26H,4,9H2,1-3H3,(H,24,25)/b22-15+.
What are the key properties of 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid?
2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid is sourced from PubChem (CID 135730714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).