1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide

C117H165ClFN13O12 — CID 163664379

IUPAC1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1c(Cl)c(C(C)=O)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(=O)N(C)C)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C)ccc21)C1CCCCC1
InChIInChI=1S/C30H44N4O3.C29H40ClN3O3.C29H40FN3O3.C29H41N3O3/c1-20-13-14-27-25(16-20)26(29(36)32(4)5)19-33(27)18-23-12-9-15-34(23)30(37)24(17-28(35)21(2)31-3)22-10-7-6-8-11-22;1-18-12-13-25-24(15-18)27(20(3)34)28(30)33(25)17-22-11-8-14-32(22)29(36)23(16-26(35)19(2)31-4)21-9-6-5-7-10-21;1-18-12-13-25-27(28(18)30)24(20(3)34)17-32(25)16-22-11-8-14-33(22)29(36)23(15-26(35)19(2)31-4)21-9-6-5-7-10-21;1-19-12-13-27-25(15-19)26(21(3)33)18-31(27)17-23-11-8-14-32(23)29(35)24(16-28(34)20(2)30-4)22-9-6-5-7-10-22/h13-14,16,19,21-24,31H,6-12,15,17-18H2,1-5H3;12-13,15,19,21-23,31H,5-11,14,16-17H2,1-4H3;12-13,17,19,21-23,31H,5-11,14-16H2,1-4H3;12-13,15,18,20,22-24,30H,5-11,14,16-17H2,1-4H3
InChIKeyIXDKEHRZAOXRBH-UHFFFAOYSA-N
MW2000.14 g/mol
LogP19.92
Rot. Bonds36

About 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide

1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide (PubChem CID 163664379) has the molecular formula C117H165ClFN13O12 and a molecular weight of 2000.14 g/mol. Its IUPAC name is 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide
PubChem CID163664379
Molecular FormulaC117H165ClFN13O12
Molecular Weight2000.14 g/mol
Exact Mass1998.24
IUPAC Name1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1c(Cl)c(C(C)=O)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(=O)N(C)C)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C)ccc21)C1CCCCC1
InChIInChI=1S/C30H44N4O3.C29H40ClN3O3.C29H40FN3O3.C29H41N3O3/c1-20-13-14-27-25(16-20)26(29(36)32(4)5)19-33(27)18-23-12-9-15-34(23)30(37)24(17-28(35)21(2)31-3)22-10-7-6-8-11-22;1-18-12-13-25-24(15-18)27(20(3)34)28(30)33(25)17-22-11-8-14-32(22)29(36)23(16-26(35)19(2)31-4)21-9-6-5-7-10-21;1-18-12-13-25-27(28(18)30)24(20(3)34)17-32(25)16-22-11-8-14-33(22)29(36)23(15-26(35)19(2)31-4)21-9-6-5-7-10-21;1-19-12-13-27-25(15-19)26(21(3)33)18-31(27)17-23-11-8-14-32(23)29(35)24(16-28(34)20(2)30-4)22-9-6-5-7-10-22/h13-14,16,19,21-24,31H,6-12,15,17-18H2,1-5H3;12-13,15,19,21-23,31H,5-11,14,16-17H2,1-4H3;12-13,17,19,21-23,31H,5-11,14-16H2,1-4H3;12-13,15,18,20,22-24,30H,5-11,14,16-17H2,1-4H3
InChIKeyIXDKEHRZAOXRBH-UHFFFAOYSA-N
XLogP19.92
TPSA288.88 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.14
LogP ≤ 519.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide?
The IUPAC name of 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide (CID 163664379) is 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide is CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1c(Cl)c(C(C)=O)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(=O)N(C)C)c2cc(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(C)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(C)ccc21)C1CCCCC1.
What is the InChIKey of 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide?
The InChIKey is IXDKEHRZAOXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O3.C29H40ClN3O3.C29H40FN3O3.C29H41N3O3/c1-20-13-14-27-25(16-20)26(29(36)32(4)5)19-33(27)18-23-12-9-15-34(23)30(37)24(17-28(35)21(2)31-3)22-10-7-6-8-11-22;1-18-12-13-25-24(15-18)27(20(3)34)28(30)33(25)17-22-11-8-14-32(22)29(36)23(16-26(35)19(2)31-4)21-9-6-5-7-10-21;1-18-12-13-25-27(28(18)30)24(20(3)34)17-32(25)16-22-11-8-14-33(22)29(36)23(15-26(35)19(2)31-4)21-9-6-5-7-10-21;1-19-12-13-27-25(15-19)26(21(3)33)18-31(27)17-23-11-8-14-32(23)29(35)24(16-28(34)20(2)30-4)22-9-6-5-7-10-22/h13-14,16,19,21-24,31H,6-12,15,17-18H2,1-5H3;12-13,15,19,21-23,31H,5-11,14,16-17H2,1-4H3;12-13,17,19,21-23,31H,5-11,14-16H2,1-4H3;12-13,15,18,20,22-24,30H,5-11,14,16-17H2,1-4H3.
What are the key properties of 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide?
1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide has a molecular weight of 2000.14 g/mol, XLogP of 19.92, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-acetyl-2-chloro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-4-fluoro-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N,N,5-trimethylindole-3-carboxamide is sourced from PubChem (CID 163664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).