ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate

C19H14ClF3N2O4 — CID 18368133

IUPACethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccc(OC(F)(F)F)cc2)c(N)c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClF3N2O4/c1-2-28-18(27)25-14-9-11(20)5-8-13(14)15(24)16(25)17(26)10-3-6-12(7-4-10)29-19(21,22)23/h3-9H,2,24H2,1H3
InChIKeyMPJKOCXCAPOQOH-UHFFFAOYSA-N
MW426.78 g/mol
LogP5.01
Rot. Bonds4

About ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate

ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate (PubChem CID 18368133) has the molecular formula C19H14ClF3N2O4 and a molecular weight of 426.78 g/mol. Its IUPAC name is ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
PubChem CID18368133
Molecular FormulaC19H14ClF3N2O4
Molecular Weight426.78 g/mol
Exact Mass426.06
IUPAC Nameethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccc(OC(F)(F)F)cc2)c(N)c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClF3N2O4/c1-2-28-18(27)25-14-9-11(20)5-8-13(14)15(24)16(25)17(26)10-3-6-12(7-4-10)29-19(21,22)23/h3-9H,2,24H2,1H3
InChIKeyMPJKOCXCAPOQOH-UHFFFAOYSA-N
XLogP5.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate 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 ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate?
The IUPAC name of ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate (CID 18368133) is ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate is CCOC(=O)n1c(C(=O)c2ccc(OC(F)(F)F)cc2)c(N)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate?
The InChIKey is MPJKOCXCAPOQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4/c1-2-28-18(27)25-14-9-11(20)5-8-13(14)15(24)16(25)17(26)10-3-6-12(7-4-10)29-19(21,22)23/h3-9H,2,24H2,1H3.
What are the key properties of ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate?
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate has a molecular weight of 426.78 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate is sourced from PubChem (CID 18368133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).