tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate

C37H35F3N2O4 — CID 71109442

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H35F3N2O4/c1-23-24(2)42(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(44)46-36(3,4)5)33-19-16-28(20-32(23)33)34(43)41-21-25-12-17-29(18-13-25)45-37(38,39)40/h6-20H,21-22H2,1-5H3,(H,41,43)
InChIKeyXYBCMPJTNFAKFC-UHFFFAOYSA-N
MW628.69 g/mol
LogP8.76
Rot. Bonds8

About tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71109442) has the molecular formula C37H35F3N2O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
PubChem CID71109442
Molecular FormulaC37H35F3N2O4
Molecular Weight628.69 g/mol
Exact Mass628.25
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H35F3N2O4/c1-23-24(2)42(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(44)46-36(3,4)5)33-19-16-28(20-32(23)33)34(43)41-21-25-12-17-29(18-13-25)45-37(38,39)40/h6-20H,21-22H2,1-5H3,(H,41,43)
InChIKeyXYBCMPJTNFAKFC-UHFFFAOYSA-N
XLogP8.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 71109442) is tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is XYBCMPJTNFAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O4/c1-23-24(2)42(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(44)46-36(3,4)5)33-19-16-28(20-32(23)33)34(43)41-21-25-12-17-29(18-13-25)45-37(38,39)40/h6-20H,21-22H2,1-5H3,(H,41,43).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 628.69 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71109442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).