ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate

C22H20ClF3N2O4 — CID 68549931

IUPACethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-2-31-20(29)8-9-27-21(30)19-12-15-11-16(23)6-7-18(15)28(19)13-14-4-3-5-17(10-14)32-22(24,25)26/h3-7,10-12H,2,8-9,13H2,1H3,(H,27,30)
InChIKeyYHHVJBJHAWBWBC-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.92
Rot. Bonds8

About ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate

ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate (PubChem CID 68549931) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate
PubChem CID68549931
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Nameethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-2-31-20(29)8-9-27-21(30)19-12-15-11-16(23)6-7-18(15)28(19)13-14-4-3-5-17(10-14)32-22(24,25)26/h3-7,10-12H,2,8-9,13H2,1H3,(H,27,30)
InChIKeyYHHVJBJHAWBWBC-UHFFFAOYSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate (CID 68549931) is ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate?
The InChIKey is YHHVJBJHAWBWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-2-31-20(29)8-9-27-21(30)19-12-15-11-16(23)6-7-18(15)28(19)13-14-4-3-5-17(10-14)32-22(24,25)26/h3-7,10-12H,2,8-9,13H2,1H3,(H,27,30).
What are the key properties of ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate?
ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate has a molecular weight of 468.86 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-chloro-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 68549931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).