[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone

C27H25Cl2F3N2O3 — CID 160979593

IUPAC[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESC=C(O)CC1CC2(C1)CN(C(=O)c1ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c1Cl)C2
InChIInChI=1S/C27H25Cl2F3N2O3/c1-15-7-19(37-27(30,31)32)9-18-5-6-33(24(15)18)12-21-22(28)4-3-20(23(21)29)25(36)34-13-26(14-34)10-17(11-26)8-16(2)35/h3-7,9,17,35H,2,8,10-14H2,1H3
InChIKeyWZJSRXDWVDZONA-UHFFFAOYSA-N
MW553.41 g/mol
LogP7.52
Rot. Bonds6

About [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone

[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 160979593) has the molecular formula C27H25Cl2F3N2O3 and a molecular weight of 553.41 g/mol. Its IUPAC name is [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID160979593
Molecular FormulaC27H25Cl2F3N2O3
Molecular Weight553.41 g/mol
Exact Mass552.12
IUPAC Name[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESC=C(O)CC1CC2(C1)CN(C(=O)c1ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c1Cl)C2
InChIInChI=1S/C27H25Cl2F3N2O3/c1-15-7-19(37-27(30,31)32)9-18-5-6-33(24(15)18)12-21-22(28)4-3-20(23(21)29)25(36)34-13-26(14-34)10-17(11-26)8-16(2)35/h3-7,9,17,35H,2,8,10-14H2,1H3
InChIKeyWZJSRXDWVDZONA-UHFFFAOYSA-N
XLogP7.52
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 160979594
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
CID 145206537
1-[2,4-dichloro-3-[[5-(difluoromethoxy)-7-methylindol-1-yl]methyl]phenyl]ethanone
CID 146494034
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid
CID 146494096
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 146493865
2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide
CID 172625066
1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
CID 163869218
methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 157298314
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 160979593) is [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone is C=C(O)CC1CC2(C1)CN(C(=O)c1ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c1Cl)C2.
What is the InChIKey of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is WZJSRXDWVDZONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O3/c1-15-7-19(37-27(30,31)32)9-18-5-6-33(24(15)18)12-21-22(28)4-3-20(23(21)29)25(36)34-13-26(14-34)10-17(11-26)8-16(2)35/h3-7,9,17,35H,2,8,10-14H2,1H3.
What are the key properties of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 553.41 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 160979593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).