(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole

C45H54ClF2N3 — CID 126634641

IUPAC(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole
SMILESCCCC(CC)(C[C@@H](Cl)[C@@]12C(C)c3cccc(C(C)C)c3N1C=CN2c1c(C(C)C)cccc1C(C)C)c1cc(F)cc(F)c1-c1ccccn1
InChIInChI=1S/C45H54ClF2N3/c1-10-21-44(11-2,37-25-32(47)26-38(48)41(37)39-20-12-13-22-49-39)27-40(46)45-31(9)36-19-15-18-35(30(7)8)43(36)51(45)24-23-50(45)42-33(28(3)4)16-14-17-34(42)29(5)6/h12-20,22-26,28-31,40H,10-11,21,27H2,1-9H3/t31?,40-,44?,45-/m1/s1
InChIKeyZXSLKSIHEUDIEZ-DGERPWMTSA-N
MW710.40 g/mol
LogP13.15
Rot. Bonds12

About (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole

(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole (PubChem CID 126634641) has the molecular formula C45H54ClF2N3 and a molecular weight of 710.40 g/mol. Its IUPAC name is (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole.

Molecular Properties

Compound Name(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole
PubChem CID126634641
Molecular FormulaC45H54ClF2N3
Molecular Weight710.40 g/mol
Exact Mass709.40
IUPAC Name(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole
SMILESCCCC(CC)(C[C@@H](Cl)[C@@]12C(C)c3cccc(C(C)C)c3N1C=CN2c1c(C(C)C)cccc1C(C)C)c1cc(F)cc(F)c1-c1ccccn1
InChIInChI=1S/C45H54ClF2N3/c1-10-21-44(11-2,37-25-32(47)26-38(48)41(37)39-20-12-13-22-49-39)27-40(46)45-31(9)36-19-15-18-35(30(7)8)43(36)51(45)24-23-50(45)42-33(28(3)4)16-14-17-34(42)29(5)6/h12-20,22-26,28-31,40H,10-11,21,27H2,1-9H3/t31?,40-,44?,45-/m1/s1
InChIKeyZXSLKSIHEUDIEZ-DGERPWMTSA-N
XLogP13.15
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.40
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole with MolForge

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Related Compounds

2-[2,4-difluoro-6-(3-methylpentan-3-yl)phenyl]pyridine
CID 123377285
2-[2,6-di(propan-2-yl)phenyl]pyridine
CID 141394538
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
2-(4-fluoro-2-propan-2-ylphenyl)pyridine
CID 143485897
6-chloro-2-pyridin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11293409
2-(2-propan-2-ylphenyl)pyridine
CID 55253137
N-[2,6-di(propan-2-yl)phenyl]-1-(3-pyridin-2-ylphenyl)ethanimine
CID 58238596
2-(2,4-difluorophenyl)-3-propan-2-ylpyridine
CID 58439278
1-(8-chloro-6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethanamine
CID 67512321
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
2-[1-chloro-1-(2,4,6-trifluorophenyl)propan-2-yl]pyridine
CID 66460615
N-[1-(2-pyridin-2-ylphenyl)ethyl]propan-1-amine
CID 63679644

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole?
The IUPAC name of (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole (CID 126634641) is (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole.
What is the SMILES notation for (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole?
The canonical SMILES for (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole is CCCC(CC)(C[C@@H](Cl)[C@@]12C(C)c3cccc(C(C)C)c3N1C=CN2c1c(C(C)C)cccc1C(C)C)c1cc(F)cc(F)c1-c1ccccn1.
What is the InChIKey of (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole?
The InChIKey is ZXSLKSIHEUDIEZ-DGERPWMTSA-N. The full InChI is InChI=1S/C45H54ClF2N3/c1-10-21-44(11-2,37-25-32(47)26-38(48)41(37)39-20-12-13-22-49-39)27-40(46)45-31(9)36-19-15-18-35(30(7)8)43(36)51(45)24-23-50(45)42-33(28(3)4)16-14-17-34(42)29(5)6/h12-20,22-26,28-31,40H,10-11,21,27H2,1-9H3/t31?,40-,44?,45-/m1/s1.
What are the key properties of (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole?
(3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole has a molecular weight of 710.40 g/mol, XLogP of 13.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-[(1R)-1-chloro-3-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-ethylhexyl]-3-[2,6-di(propan-2-yl)phenyl]-4-methyl-8-propan-2-yl-4H-imidazo[1,2-a]indole is sourced from PubChem (CID 126634641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).