3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen

C115H143Br3F4N6O20 — CID 161467040

About 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen

3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen (PubChem CID 161467040) has the molecular formula C115H143Br3F4N6O20 and a molecular weight of 2245.13 g/mol. Its IUPAC name is 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen.

Molecular Properties

• Compound Name: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen
• PubChem CID: 161467040
• Molecular Formula: C115H143Br3F4N6O20
• Molecular Weight: 2245.13 g/mol
• Exact Mass: 2240.78
• IUPAC Name: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen
• SMILES: BrBr.C.C.CC1(C)COC2(CC=C(c3c[nH]c4cc(C(=O)O)ccc34)CC2)OC1.CC1(C)COC2(CCC(=O)CC2)OC1.COC(=O)c1ccc2c(C3CCC(=O)CC3)cn(C)c2c1.COC(=O)c1ccc2c(C3CCC(F)(F)CC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCC(F)(F)CC3)cn(C)c2c1.COC(=O)c1ccc2c(C3CCC4(CC3)OCC(C)(C)CO4)cn(C)c2c1.O=C(O)c1ccc2cc[nH]c2c1.[H][H]
• InChI: InChI=1S/C22H29NO4.C20H23NO4.C17H18BrF2NO2.C17H19F2NO2.C17H19NO3.C11H18O3.C9H7NO2.2CH4.Br2.H2/c1-21(2)13-26-22(27-14-21)9-7-15(8-10-22)18-12-23(3)19-11-16(20(24)25-4)5-6-17(18)19;1-19(2)11-24-20(25-12-19)7-5-13(6-8-20)16-10-21-17-9-14(18(22)23)3-4-15(16)17;1-21-13-9-11(16(22)23-2)3-4-12(13)14(15(21)18)10-5-7-17(19,20)8-6-10;1-20-10-14(11-5-7-17(18,19)8-6-11)13-4-3-12(9-15(13)20)16(21)22-2;1-18-10-15(11-3-6-13(19)7-4-11)14-8-5-12(9-16(14)18)17(20)21-2;1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11;11-9(12)7-2-1-6-3-4-10-8(6)5-7;;;1-2;/h5-6,11-12,15H,7-10,13-14H2,1-4H3;3-5,9-10,21H,6-8,11-12H2,1-2H3,(H,22,23);3-4,9-10H,5-8H2,1-2H3;3-4,9-11H,5-8H2,1-2H3;5,8-11H,3-4,6-7H2,1-2H3;3-8H2,1-2H3;1-5,10H,(H,11,12);2*1H4;;1H
• InChIKey: WCOOJNIIWHAFKQ-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 320.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.13
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen?

The IUPAC name of 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen (CID 161467040) is 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen.

What is the SMILES notation for 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen?

The canonical SMILES for 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen is BrBr.C.C.CC1(C)COC2(CC=C(c3c[nH]c4cc(C(=O)O)ccc34)CC2)OC1.CC1(C)COC2(CCC(=O)CC2)OC1.COC(=O)c1ccc2c(C3CCC(=O)CC3)cn(C)c2c1.COC(=O)c1ccc2c(C3CCC(F)(F)CC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCC(F)(F)CC3)cn(C)c2c1.COC(=O)c1ccc2c(C3CCC4(CC3)OCC(C)(C)CO4)cn(C)c2c1.O=C(O)c1ccc2cc[nH]c2c1.[H][H].

What is the InChIKey of 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen?

The InChIKey is WCOOJNIIWHAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4.C20H23NO4.C17H18BrF2NO2.C17H19F2NO2.C17H19NO3.C11H18O3.C9H7NO2.2CH4.Br2.H2/c1-21(2)13-26-22(27-14-21)9-7-15(8-10-22)18-12-23(3)19-11-16(20(24)25-4)5-6-17(18)19;1-19(2)11-24-20(25-12-19)7-5-13(6-8-20)16-10-21-17-9-14(18(22)23)3-4-15(16)17;1-21-13-9-11(16(22)23-2)3-4-12(13)14(15(21)18)10-5-7-17(19,20)8-6-10;1-20-10-14(11-5-7-17(18,19)8-6-11)13-4-3-12(9-15(13)20)16(21)22-2;1-18-10-15(11-3-6-13(19)7-4-11)14-8-5-12(9-16(14)18)17(20)21-2;1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11;11-9(12)7-2-1-6-3-4-10-8(6)5-7;;;1-2;/h5-6,11-12,15H,7-10,13-14H2,1-4H3;3-5,9-10,21H,6-8,11-12H2,1-2H3,(H,22,23);3-4,9-10H,5-8H2,1-2H3;3-4,9-11H,5-8H2,1-2H3;5,8-11H,3-4,6-7H2,1-2H3;3-8H2,1-2H3;1-5,10H,(H,11,12);2*1H4;;1H.

What are the key properties of 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen?

3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen has a molecular weight of 2245.13 g/mol, XLogP of 28.04, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen is sourced from PubChem (CID 161467040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).