methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate

C20H18ClNO4 — CID 17308648

IUPACmethyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c2ccccc12
InChIInChI=1S/C20H18ClNO4/c1-12-10-14(8-9-17(12)21)26-13(2)19(23)22-11-16(20(24)25-3)15-6-4-5-7-18(15)22/h4-11,13H,1-3H3
InChIKeyMYKSAERYKXAIHL-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.50
Rot. Bonds4

About methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate

methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate (PubChem CID 17308648) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
PubChem CID17308648
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Namemethyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c2ccccc12
InChIInChI=1S/C20H18ClNO4/c1-12-10-14(8-9-17(12)21)26-13(2)19(23)22-11-16(20(24)25-3)15-6-4-5-7-18(15)22/h4-11,13H,1-3H3
InChIKeyMYKSAERYKXAIHL-UHFFFAOYSA-N
XLogP4.50
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2R)-2-(4-methoxyphenoxy)propanoyl]indole-3-carboxylate
CID 2202954
methyl 1-[(2R)-2-(3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 98825918
methyl 1-[2-(4-fluorophenoxy)propanoyl]indole-3-carboxylate
CID 133167372
1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid
CID 99969716
methyl 1-(3-propan-2-yloxybenzoyl)indole-3-carboxylate
CID 8779097
methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
CID 8795582
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 99132986
methyl 1-(5-chloro-2-methoxybenzoyl)indole-3-carboxylate
CID 7376054
methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
CID 1314031
N-benzhydryl-2-(4-chloro-3-methylphenoxy)propanamide
CID 132656978
2-(4-chloro-3-methylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 133190294

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate (CID 17308648) is methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c2ccccc12.
What is the InChIKey of methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate?
The InChIKey is MYKSAERYKXAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-10-14(8-9-17(12)21)26-13(2)19(23)22-11-16(20(24)25-3)15-6-4-5-7-18(15)22/h4-11,13H,1-3H3.
What are the key properties of methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate?
methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate is sourced from PubChem (CID 17308648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).