2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate

C22H30N2O11 — CID 71461078

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22N2O4.C6H8O7/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9,11,17H,4-5,8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHXUKTRQUWZREIS-UHFFFAOYSA-N
MW498.49 g/mol
LogP1.35
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate (PubChem CID 71461078) has the molecular formula C22H30N2O11 and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
PubChem CID71461078
Molecular FormulaC22H30N2O11
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22N2O4.C6H8O7/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9,11,17H,4-5,8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHXUKTRQUWZREIS-UHFFFAOYSA-N
XLogP1.35
TPSA200.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate (CID 71461078) is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate is CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
The InChIKey is HXUKTRQUWZREIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.C6H8O7/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9,11,17H,4-5,8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate?
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate has a molecular weight of 498.49 g/mol, XLogP of 1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 3-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate is sourced from PubChem (CID 71461078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).