tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

C76H99Cl3F6N6O8 — CID 158325679

About tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 158325679) has the molecular formula C76H99Cl3F6N6O8 and a molecular weight of 1445.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
• PubChem CID: 158325679
• Molecular Formula: C76H99Cl3F6N6O8
• Molecular Weight: 1445.01 g/mol
• Exact Mass: 1442.65
• IUPAC Name: tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(C[C@@H]2CCCN2)c2cccc(Cl)c12
• InChI: InChI=1S/C27H35ClF2N2O3.C22H27ClF2N2O.C17H18ClF2NO.C10H19NO3/c1-26(2,3)35-25(34)32-15-5-6-19(32)16-31-17-20(24-21(28)7-4-8-22(24)31)23(33)10-9-18-11-13-27(29,30)14-12-18;23-18-4-1-5-19-21(18)17(14-27(19)13-16-3-2-12-26-16)20(28)7-6-15-8-10-22(24,25)11-9-15;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,7-8,17-19H,5-6,9-16H2,1-3H3;1,4-5,14-16,26H,2-3,6-13H2;1-3,10-11,21H,4-9H2;8,12H,4-7H2,1-3H3/t19-;16-;;8-/m00.0/s1
• InChIKey: GPJJZWSFHQZLRU-XYETYKBASA-N
• XLogP: 20.31
• TPSA: 168.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.01
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?

The IUPAC name of tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 158325679) is tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

What is the SMILES notation for tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?

The canonical SMILES for tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(C[C@@H]2CCCN2)c2cccc(Cl)c12.

What is the InChIKey of tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?

The InChIKey is GPJJZWSFHQZLRU-XYETYKBASA-N. The full InChI is InChI=1S/C27H35ClF2N2O3.C22H27ClF2N2O.C17H18ClF2NO.C10H19NO3/c1-26(2,3)35-25(34)32-15-5-6-19(32)16-31-17-20(24-21(28)7-4-8-22(24)31)23(33)10-9-18-11-13-27(29,30)14-12-18;23-18-4-1-5-19-21(18)17(14-27(19)13-16-3-2-12-26-16)20(28)7-6-15-8-10-22(24,25)11-9-15;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,7-8,17-19H,5-6,9-16H2,1-3H3;1,4-5,14-16,26H,2-3,6-13H2;1-3,10-11,21H,4-9H2;8,12H,4-7H2,1-3H3/t19-;16-;;8-/m00.0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?

tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 1445.01 g/mol, XLogP of 20.31, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 158325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).