1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

C21H20ClNO4 — CID 89283209

IUPAC1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C=O)c2Cl)c2ccc(C(=O)O)cc12
InChIInChI=1S/C21H20ClNO4/c1-12(11-24)27-19-6-4-5-16(20(19)22)10-23-14(3)13(2)17-9-15(21(25)26)7-8-18(17)23/h4-9,11-12H,10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyYEMOUDFYIVDQGG-LBPRGKRZSA-N
MW385.85 g/mol
LogP4.62
Rot. Bonds6

About 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 89283209) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID89283209
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C=O)c2Cl)c2ccc(C(=O)O)cc12
InChIInChI=1S/C21H20ClNO4/c1-12(11-24)27-19-6-4-5-16(20(19)22)10-23-14(3)13(2)17-9-15(21(25)26)7-8-18(17)23/h4-9,11-12H,10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyYEMOUDFYIVDQGG-LBPRGKRZSA-N
XLogP4.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (CID 89283209) is 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(Cc2cccc(O[C@@H](C)C=O)c2Cl)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is YEMOUDFYIVDQGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12(11-24)27-19-6-4-5-16(20(19)22)10-23-14(3)13(2)17-9-15(21(25)26)7-8-18(17)23/h4-9,11-12H,10H2,1-3H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 89283209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).