ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C27H21ClF3IN2O4 — CID 162615711

IUPACethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESC=COC(=O)C1C2CN(C(=O)c3ccc(I)c(C(=O)c4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)CC21
InChIInChI=1S/C27H21ClF3IN2O4/c1-4-38-26(37)21-16-10-34(11-17(16)21)25(36)14-5-6-18(32)22(23(14)28)24(35)20-9-15-12(2)7-13(27(29,30)31)8-19(15)33(20)3/h4-9,16-17,21H,1,10-11H2,2-3H3
InChIKeyKRRKVWLHEKGNSL-UHFFFAOYSA-N
MW656.83 g/mol
LogP6.00
Rot. Bonds5

About ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 162615711) has the molecular formula C27H21ClF3IN2O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID162615711
Molecular FormulaC27H21ClF3IN2O4
Molecular Weight656.83 g/mol
Exact Mass656.02
IUPAC Nameethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESC=COC(=O)C1C2CN(C(=O)c3ccc(I)c(C(=O)c4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)CC21
InChIInChI=1S/C27H21ClF3IN2O4/c1-4-38-26(37)21-16-10-34(11-17(16)21)25(36)14-5-6-18(32)22(23(14)28)24(35)20-9-15-12(2)7-13(27(29,30)31)8-19(15)33(20)3/h4-9,16-17,21H,1,10-11H2,2-3H3
InChIKeyKRRKVWLHEKGNSL-UHFFFAOYSA-N
XLogP6.00
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 162615711) is ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is C=COC(=O)C1C2CN(C(=O)c3ccc(I)c(C(=O)c4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)CC21.
What is the InChIKey of ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is KRRKVWLHEKGNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3IN2O4/c1-4-38-26(37)21-16-10-34(11-17(16)21)25(36)14-5-6-18(32)22(23(14)28)24(35)20-9-15-12(2)7-13(27(29,30)31)8-19(15)33(20)3/h4-9,16-17,21H,1,10-11H2,2-3H3.
What are the key properties of ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 656.83 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-[2-chloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]-4-iodobenzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 162615711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).