2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid

C22H26N2O5 — CID 70009669

IUPAC2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid
SMILESCCc1c(C(O)C(N)O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-3-15-20(21(27)22(23)28)19-16(24(15)11-14-7-5-4-6-8-14)9-13(2)10-17(19)29-12-18(25)26/h4-10,21-22,27-28H,3,11-12,23H2,1-2H3,(H,25,26)
InChIKeyFTQMQJAOQJSYLF-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.33
Rot. Bonds8

About 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid

2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid (PubChem CID 70009669) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid
PubChem CID70009669
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid
SMILESCCc1c(C(O)C(N)O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-3-15-20(21(27)22(23)28)19-16(24(15)11-14-7-5-4-6-8-14)9-13(2)10-17(19)29-12-18(25)26/h4-10,21-22,27-28H,3,11-12,23H2,1-2H3,(H,25,26)
InChIKeyFTQMQJAOQJSYLF-UHFFFAOYSA-N
XLogP2.33
TPSA117.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid
CID 70011102
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;ethyl 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 161457941
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
CID 142148716
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid (CID 70009669) is 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid is CCc1c(C(O)C(N)O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1.
What is the InChIKey of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid?
The InChIKey is FTQMQJAOQJSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-15-20(21(27)22(23)28)19-16(24(15)11-14-7-5-4-6-8-14)9-13(2)10-17(19)29-12-18(25)26/h4-10,21-22,27-28H,3,11-12,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid?
2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid has a molecular weight of 398.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 70009669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).