(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone

C28H26BrF2N3O — CID 166102111

IUPAC(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone
SMILESC/C=C(/C)N(C)c1cc(C)c(-c2cccn3c(C(=O)c4cc(F)c(N)c(F)c4)ccc23)c(Br)c1C
InChIInChI=1S/C28H26BrF2N3O/c1-6-16(3)33(5)24-12-15(2)25(26(29)17(24)4)19-8-7-11-34-22(19)9-10-23(34)28(35)18-13-20(30)27(32)21(31)14-18/h6-14H,32H2,1-5H3/b16-6-
InChIKeyNDMXTLXTPKWMPL-SOFYXZRVSA-N
MW538.44 g/mol
LogP7.44
Rot. Bonds5

About (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone

(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone (PubChem CID 166102111) has the molecular formula C28H26BrF2N3O and a molecular weight of 538.44 g/mol. Its IUPAC name is (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone
PubChem CID166102111
Molecular FormulaC28H26BrF2N3O
Molecular Weight538.44 g/mol
Exact Mass537.12
IUPAC Name(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone
SMILESC/C=C(/C)N(C)c1cc(C)c(-c2cccn3c(C(=O)c4cc(F)c(N)c(F)c4)ccc23)c(Br)c1C
InChIInChI=1S/C28H26BrF2N3O/c1-6-16(3)33(5)24-12-15(2)25(26(29)17(24)4)19-8-7-11-34-22(19)9-10-23(34)28(35)18-13-20(30)27(32)21(31)14-18/h6-14H,32H2,1-5H3/b16-6-
InChIKeyNDMXTLXTPKWMPL-SOFYXZRVSA-N
XLogP7.44
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone?
The IUPAC name of (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone (CID 166102111) is (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone.
What is the SMILES notation for (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone?
The canonical SMILES for (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone is C/C=C(/C)N(C)c1cc(C)c(-c2cccn3c(C(=O)c4cc(F)c(N)c(F)c4)ccc23)c(Br)c1C.
What is the InChIKey of (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone?
The InChIKey is NDMXTLXTPKWMPL-SOFYXZRVSA-N. The full InChI is InChI=1S/C28H26BrF2N3O/c1-6-16(3)33(5)24-12-15(2)25(26(29)17(24)4)19-8-7-11-34-22(19)9-10-23(34)28(35)18-13-20(30)27(32)21(31)14-18/h6-14H,32H2,1-5H3/b16-6-.
What are the key properties of (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone?
(4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone has a molecular weight of 538.44 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-difluorophenyl)-[8-[2-bromo-4-[[(Z)-but-2-en-2-yl]-methylamino]-3,6-dimethylphenyl]indolizin-3-yl]methanone is sourced from PubChem (CID 166102111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).