[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate

C26H27F2N5O4 — CID 146459847

IUPAC[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate
SMILESCCNC(=O)c1ccc(Cn2c(C(=O)N3CCC(F)(F)C3)cc3ccc(/C(N)=N\OC(C)=O)cc32)cc1
InChIInChI=1S/C26H27F2N5O4/c1-3-30-24(35)18-6-4-17(5-7-18)14-33-21-13-20(23(29)31-37-16(2)34)9-8-19(21)12-22(33)25(36)32-11-10-26(27,28)15-32/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H2,29,31)(H,30,35)
InChIKeyHQFLKYOHGUCMIT-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.10
Rot. Bonds7

About [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate

[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate (PubChem CID 146459847) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate
PubChem CID146459847
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate
SMILESCCNC(=O)c1ccc(Cn2c(C(=O)N3CCC(F)(F)C3)cc3ccc(/C(N)=N\OC(C)=O)cc32)cc1
InChIInChI=1S/C26H27F2N5O4/c1-3-30-24(35)18-6-4-17(5-7-18)14-33-21-13-20(23(29)31-37-16(2)34)9-8-19(21)12-22(33)25(36)32-11-10-26(27,28)15-32/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H2,29,31)(H,30,35)
InChIKeyHQFLKYOHGUCMIT-UHFFFAOYSA-N
XLogP3.10
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate?
The IUPAC name of [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate (CID 146459847) is [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate is CCNC(=O)c1ccc(Cn2c(C(=O)N3CCC(F)(F)C3)cc3ccc(/C(N)=N\OC(C)=O)cc32)cc1.
What is the InChIKey of [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate?
The InChIKey is HQFLKYOHGUCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-3-30-24(35)18-6-4-17(5-7-18)14-33-21-13-20(23(29)31-37-16(2)34)9-8-19(21)12-22(33)25(36)32-11-10-26(27,28)15-32/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H2,29,31)(H,30,35).
What are the key properties of [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate?
[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate has a molecular weight of 511.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate is sourced from PubChem (CID 146459847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).