ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate

C23H21ClF3NO3 — CID 149429012

IUPACethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCC(C)=O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H21ClF3NO3/c1-3-31-22(30)21-16(10-9-14(2)29)19-18(12-11-17(24)20(19)23(25,26)27)28(21)13-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyYURIYODSEGBLAL-UHFFFAOYSA-N
MW451.87 g/mol
LogP6.06
Rot. Bonds7

About ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate

ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate (PubChem CID 149429012) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate
PubChem CID149429012
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Nameethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCC(C)=O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H21ClF3NO3/c1-3-31-22(30)21-16(10-9-14(2)29)19-18(12-11-17(24)20(19)23(25,26)27)28(21)13-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyYURIYODSEGBLAL-UHFFFAOYSA-N
XLogP6.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate (CID 149429012) is ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate is CCOC(=O)c1c(CCC(C)=O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is YURIYODSEGBLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-3-31-22(30)21-16(10-9-14(2)29)19-18(12-11-17(24)20(19)23(25,26)27)28(21)13-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate?
ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 451.87 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-chloro-3-(3-oxobutyl)-4-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 149429012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).