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

C22H24N2O5 — CID 70011102

IUPAC2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid
SMILESNC(O)C(O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIInChI=1S/C22H24N2O5/c23-22(28)21(27)19-18-15(7-4-8-16(18)29-12-17(25)26)24(20(19)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,14,21-22,27-28H,9-12,23H2,(H,25,26)
InChIKeyPTNIOAOHEXDBAY-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.34
Rot. Bonds8

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

2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid (PubChem CID 70011102) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid
PubChem CID70011102
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid
SMILESNC(O)C(O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIInChI=1S/C22H24N2O5/c23-22(28)21(27)19-18-15(7-4-8-16(18)29-12-17(25)26)24(20(19)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,14,21-22,27-28H,9-12,23H2,(H,25,26)
InChIKeyPTNIOAOHEXDBAY-UHFFFAOYSA-N
XLogP2.34
TPSA117.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.34
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-ethyl-6-methylindol-4-yl]oxyacetic acid
CID 70009669
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10181415
2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
CID 87162813
2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
CID 87162725
2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid
CID 141493629
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10279540
2-[[1-carbamoyl-4-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 21074259
2-[[2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetyl]amino]acetic acid
CID 10137599
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid (CID 70011102) is 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid is NC(O)C(O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12.
What is the InChIKey of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid?
The InChIKey is PTNIOAOHEXDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c23-22(28)21(27)19-18-15(7-4-8-16(18)29-12-17(25)26)24(20(19)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,14,21-22,27-28H,9-12,23H2,(H,25,26).
What are the key properties of 2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid?
2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid has a molecular weight of 396.44 g/mol, XLogP of 2.34, 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-cyclopropylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 70011102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).