ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate

C20H18ClNO4 — CID 22718732

IUPACethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C20H18ClNO4/c1-3-25-20(24)19-11-15-10-17(26-13(2)23)7-8-18(15)22(19)12-14-5-4-6-16(21)9-14/h4-11H,3,12H2,1-2H3
InChIKeyXFEAYOMRHNRPEU-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.45
Rot. Bonds5

About ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate

ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate (PubChem CID 22718732) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
PubChem CID22718732
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Nameethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C20H18ClNO4/c1-3-25-20(24)19-11-15-10-17(26-13(2)23)7-8-18(15)22(19)12-14-5-4-6-16(21)9-14/h4-11H,3,12H2,1-2H3
InChIKeyXFEAYOMRHNRPEU-UHFFFAOYSA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate (CID 22718732) is ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is XFEAYOMRHNRPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-25-20(24)19-11-15-10-17(26-13(2)23)7-8-18(15)22(19)12-14-5-4-6-16(21)9-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 22718732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).