1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

C118H156ClF5N12O11 — CID 164995361

IUPAC1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(-c2ccccc2C)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C(F)(F)F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C33H42FN3O2.C29H38F3N3O3.C28H38ClN3O3.C28H38FN3O3/c1-22-10-7-8-14-27(22)30-21-36(31-16-15-25(34)18-29(30)31)20-26-13-9-17-37(26)33(39)28(19-32(38)23(2)35-3)24-11-5-4-6-12-24;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-22(35)16-34-17-25(19(2)36)24-14-21(29(30,31)32)11-12-26(24)34;2*1-18(30-3)27(34)15-23(20-8-5-4-6-9-20)28(35)32-13-7-10-22(32)16-31-17-25(19(2)33)24-14-21(29)11-12-26(24)31/h7-8,10,14-16,18,21,23-24,26,28,35H,4-6,9,11-13,17,19-20H2,1-3H3;11-12,14,17-18,20,22-23,33H,4-10,13,15-16H2,1-3H3;2*11-12,14,17-18,20,22-23,30H,4-10,13,15-16H2,1-3H3
InChIKeyHMCAZDDLNGQNHO-UHFFFAOYSA-N
MW2049.06 g/mol
LogP22.12
Rot. Bonds36

About 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 164995361) has the molecular formula C118H156ClF5N12O11 and a molecular weight of 2049.06 g/mol. Its IUPAC name is 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
PubChem CID164995361
Molecular FormulaC118H156ClF5N12O11
Molecular Weight2049.06 g/mol
Exact Mass2047.16
IUPAC Name1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(-c2ccccc2C)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C(F)(F)F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C33H42FN3O2.C29H38F3N3O3.C28H38ClN3O3.C28H38FN3O3/c1-22-10-7-8-14-27(22)30-21-36(31-16-15-25(34)18-29(30)31)20-26-13-9-17-37(26)33(39)28(19-32(38)23(2)35-3)24-11-5-4-6-12-24;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-22(35)16-34-17-25(19(2)36)24-14-21(29(30,31)32)11-12-26(24)34;2*1-18(30-3)27(34)15-23(20-8-5-4-6-9-20)28(35)32-13-7-10-22(32)16-31-17-25(19(2)33)24-14-21(29)11-12-26(24)31/h7-8,10,14-16,18,21,23-24,26,28,35H,4-6,9,11-13,17,19-20H2,1-3H3;11-12,14,17-18,20,22-23,33H,4-10,13,15-16H2,1-3H3;2*11-12,14,17-18,20,22-23,30H,4-10,13,15-16H2,1-3H3
InChIKeyHMCAZDDLNGQNHO-UHFFFAOYSA-N
XLogP22.12
TPSA268.57 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.06
LogP ≤ 522.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione with MolForge

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Related Compounds

(2S,3aS,7aS)-1-(2-(3-acetyl-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)octahydro-1H-indole-2-carboxamide
CID 91844714
(2S,4R)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322364
(2S,4R)-1-(2-(3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322396
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide
CID 118322410
(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322412
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
CID 118322413
(2S,4R)-1-(2-(3-acetyl-5-(phenylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322932
(2S,4R)-1-(2-(3-acetyl-5-(pyridin-2-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322964
(2S,4R)-1-(2-(3-acetyl-5-(pyridin-4-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322966
US9796741, cmp No. 186
CID 118323433
(2S,4R)-1-(2-(3-Acetyl-5-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-1-yl)acetyl)-N-(2'-chloro-2-fluoro-[1,1'-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118323572
[1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 123146220

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The IUPAC name of 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 164995361) is 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(-c2ccccc2C)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C(F)(F)F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1.
What is the InChIKey of 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The InChIKey is HMCAZDDLNGQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2.C29H38F3N3O3.C28H38ClN3O3.C28H38FN3O3/c1-22-10-7-8-14-27(22)30-21-36(31-16-15-25(34)18-29(30)31)20-26-13-9-17-37(26)33(39)28(19-32(38)23(2)35-3)24-11-5-4-6-12-24;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-22(35)16-34-17-25(19(2)36)24-14-21(29(30,31)32)11-12-26(24)34;2*1-18(30-3)27(34)15-23(20-8-5-4-6-9-20)28(35)32-13-7-10-22(32)16-31-17-25(19(2)33)24-14-21(29)11-12-26(24)31/h7-8,10,14-16,18,21,23-24,26,28,35H,4-6,9,11-13,17,19-20H2,1-3H3;11-12,14,17-18,20,22-23,33H,4-10,13,15-16H2,1-3H3;2*11-12,14,17-18,20,22-23,30H,4-10,13,15-16H2,1-3H3.
What are the key properties of 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 2049.06 g/mol, XLogP of 22.12, 36 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-acetyl-5-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[[3-acetyl-5-(trifluoromethyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[[5-fluoro-3-(2-methylphenyl)indol-1-yl]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 164995361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).