[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

C21H22N2O4 — CID 24686132

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1NCCO
InChIInChI=1S/C21H22N2O4/c1-13-19(15-7-3-6-10-18(15)23-13)20(25)14(2)27-21(26)16-8-4-5-9-17(16)22-11-12-24/h3-10,14,22-24H,11-12H2,1-2H3
InChIKeyLKHUFYBXOBBACZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.31
Rot. Bonds7

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 24686132) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID24686132
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1NCCO
InChIInChI=1S/C21H22N2O4/c1-13-19(15-7-3-6-10-18(15)23-13)20(25)14(2)27-21(26)16-8-4-5-9-17(16)22-11-12-24/h3-10,14,22-24H,11-12H2,1-2H3
InChIKeyLKHUFYBXOBBACZ-UHFFFAOYSA-N
XLogP3.31
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 24686132) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1NCCO.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is LKHUFYBXOBBACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-19(15-7-3-6-10-18(15)23-13)20(25)14(2)27-21(26)16-8-4-5-9-17(16)22-11-12-24/h3-10,14,22-24H,11-12H2,1-2H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 24686132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).