1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine

C113H129Cl6F12IN12O14 — CID 157241145

About 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine

1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine (PubChem CID 157241145) has the molecular formula C113H129Cl6F12IN12O14 and a molecular weight of 2446.94 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine.

Molecular Properties

• Compound Name: 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine
• PubChem CID: 157241145
• Molecular Formula: C113H129Cl6F12IN12O14
• Molecular Weight: 2446.94 g/mol
• Exact Mass: 2442.67
• IUPAC Name: 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine
• SMILES: CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)C(F)(F)F)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)c3c(Cl)cccc32)C1.Clc1cccc2[nH]ccc12.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(C2CNC2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F
• InChI: InChI=1S/C25H31ClF2N2O3.C20H23ClF2N2O.C18H18ClF3N2O3.C17H19ClN2O4.C10H5ClF3NO.C8H6ClN.C8H14INO2.C7H13F2N/c1-24(2,3)33-23(32)29-13-17(14-29)30-15-18(22-19(26)5-4-6-20(22)30)21(31)8-7-16-9-11-25(27,28)12-10-16;21-16-2-1-3-17-19(16)15(12-25(17)14-10-24-11-14)18(26)5-4-13-6-8-20(22,23)9-7-13;1-17(2,3)27-16(26)23-7-10(8-23)24-9-11(15(25)18(20,21)22)14-12(19)5-4-6-13(14)24;1-17(2,3)24-16(23)19-7-10(8-19)20-9-11(15(21)22)14-12(18)5-4-6-13(14)20;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;9-7-2-1-3-8-6(7)4-5-10-8;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)3-1-6(5-10)2-4-7/h4-6,15-17H,7-14H2,1-3H3;1-3,12-14,24H,4-11H2;4-6,9-10H,7-8H2,1-3H3;4-6,9-10H,7-8H2,1-3H3,(H,21,22);1-4,15H;1-5,10H;6H,4-5H2,1-3H3;6H,1-5,10H2
• InChIKey: AVFPGXZHFRSAGW-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 313.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.94
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine?

The IUPAC name of 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine (CID 157241145) is 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine.

What is the SMILES notation for 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine?

The canonical SMILES for 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine is CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)C(F)(F)F)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)c3c(Cl)cccc32)C1.Clc1cccc2[nH]ccc12.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(C2CNC2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.

What is the InChIKey of 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine?

The InChIKey is AVFPGXZHFRSAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N2O3.C20H23ClF2N2O.C18H18ClF3N2O3.C17H19ClN2O4.C10H5ClF3NO.C8H6ClN.C8H14INO2.C7H13F2N/c1-24(2,3)33-23(32)29-13-17(14-29)30-15-18(22-19(26)5-4-6-20(22)30)21(31)8-7-16-9-11-25(27,28)12-10-16;21-16-2-1-3-17-19(16)15(12-25(17)14-10-24-11-14)18(26)5-4-13-6-8-20(22,23)9-7-13;1-17(2,3)27-16(26)23-7-10(8-23)24-9-11(15(25)18(20,21)22)14-12(19)5-4-6-13(14)24;1-17(2,3)24-16(23)19-7-10(8-19)20-9-11(15(21)22)14-12(18)5-4-6-13(14)20;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;9-7-2-1-3-8-6(7)4-5-10-8;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)3-1-6(5-10)2-4-7/h4-6,15-17H,7-14H2,1-3H3;1-3,12-14,24H,4-11H2;4-6,9-10H,7-8H2,1-3H3;4-6,9-10H,7-8H2,1-3H3,(H,21,22);1-4,15H;1-5,10H;6H,4-5H2,1-3H3;6H,1-5,10H2.

What are the key properties of 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine?

1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine has a molecular weight of 2446.94 g/mol, XLogP of 30.92, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine is sourced from PubChem (CID 157241145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).