3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C71H62BrCl5F11N5O12 — CID 161390721

IUPAC3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESBrC1COC1.Clc1cccc2[nH]ccc12.Clc1cccc2c1ccn2C1COC1.O=C(CCC1CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C20H22ClF2NO2.C13H9ClF3NO2.C12H10ClNO3.C11H10ClNO.C8H6ClN.C4F6O3.C3H5BrO/c21-16-2-1-3-17-19(16)15(10-24(17)14-11-26-12-14)18(25)5-4-13-6-8-20(22,23)9-7-13;14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7;13-9-2-1-3-10-11(9)8(12(15)16)4-14(10)7-5-17-6-7;12-10-2-1-3-11-9(10)4-5-13(11)8-6-14-7-8;9-7-2-1-3-8-6(7)4-5-10-8;5-3(6,7)1(11)13-2(12)4(8,9)10;4-3-1-5-2-3/h1-3,10,13-14H,4-9,11-12H2;1-4,7H,5-6H2;1-4,7H,5-6H2,(H,15,16);1-5,8H,6-7H2;1-5,10H;;3H,1-2H2
InChIKeyVSYKMKUNTGVRDI-UHFFFAOYSA-N
MW1643.45 g/mol
LogP19.48
Rot. Bonds10

About 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 161390721) has the molecular formula C71H62BrCl5F11N5O12 and a molecular weight of 1643.45 g/mol. Its IUPAC name is 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID161390721
Molecular FormulaC71H62BrCl5F11N5O12
Molecular Weight1643.45 g/mol
Exact Mass1639.18
IUPAC Name3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESBrC1COC1.Clc1cccc2[nH]ccc12.Clc1cccc2c1ccn2C1COC1.O=C(CCC1CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C20H22ClF2NO2.C13H9ClF3NO2.C12H10ClNO3.C11H10ClNO.C8H6ClN.C4F6O3.C3H5BrO/c21-16-2-1-3-17-19(16)15(10-24(17)14-11-26-12-14)18(25)5-4-13-6-8-20(22,23)9-7-13;14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7;13-9-2-1-3-10-11(9)8(12(15)16)4-14(10)7-5-17-6-7;12-10-2-1-3-11-9(10)4-5-13(11)8-6-14-7-8;9-7-2-1-3-8-6(7)4-5-10-8;5-3(6,7)1(11)13-2(12)4(8,9)10;4-3-1-5-2-3/h1-3,10,13-14H,4-9,11-12H2;1-4,7H,5-6H2;1-4,7H,5-6H2,(H,15,16);1-5,8H,6-7H2;1-5,10H;;3H,1-2H2
InChIKeyVSYKMKUNTGVRDI-UHFFFAOYSA-N
XLogP19.48
TPSA196.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.45
LogP ≤ 519.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 161390721) is 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is BrC1COC1.Clc1cccc2[nH]ccc12.Clc1cccc2c1ccn2C1COC1.O=C(CCC1CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12.O=C(O)c1cn(C2COC2)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is VSYKMKUNTGVRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2NO2.C13H9ClF3NO2.C12H10ClNO3.C11H10ClNO.C8H6ClN.C4F6O3.C3H5BrO/c21-16-2-1-3-17-19(16)15(10-24(17)14-11-26-12-14)18(25)5-4-13-6-8-20(22,23)9-7-13;14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7;13-9-2-1-3-10-11(9)8(12(15)16)4-14(10)7-5-17-6-7;12-10-2-1-3-11-9(10)4-5-13(11)8-6-14-7-8;9-7-2-1-3-8-6(7)4-5-10-8;5-3(6,7)1(11)13-2(12)4(8,9)10;4-3-1-5-2-3/h1-3,10,13-14H,4-9,11-12H2;1-4,7H,5-6H2;1-4,7H,5-6H2,(H,15,16);1-5,8H,6-7H2;1-5,10H;;3H,1-2H2.
What are the key properties of 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 1643.45 g/mol, XLogP of 19.48, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 161390721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).