1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide

C109H150ClF3N14O13S — CID 164974385

IUPAC1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cccc(Cl)c21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(N)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1nc(C(C)=O)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C28H38ClN3O3.2C27H37FN4O3.C27H38FN3O4S/c1-18(30-3)26(34)15-23(20-9-5-4-6-10-20)28(35)32-14-8-11-21(32)16-31-17-24(19(2)33)22-12-7-13-25(29)27(22)31;1-17(29-3)25(34)15-22(19-8-5-4-6-9-19)27(35)31-13-7-10-21(31)16-32-24-12-11-20(28)14-23(24)26(30-32)18(2)33;1-17(30-2)25(33)14-21(18-7-4-3-5-8-18)27(35)32-12-6-9-20(32)15-31-16-23(26(29)34)22-13-19(28)10-11-24(22)31;1-18(29-2)25(32)15-22(19-8-5-4-6-9-19)27(33)31-13-7-10-21(31)16-30-17-26(36(3,34)35)23-14-20(28)11-12-24(23)30/h7,12-13,17-18,20-21,23,30H,4-6,8-11,14-16H2,1-3H3;11-12,14,17,19,21-22,29H,4-10,13,15-16H2,1-3H3;10-11,13,16-18,20-21,30H,3-9,12,14-15H2,1-2H3,(H2,29,34);11-12,14,17-19,21-22,29H,4-10,13,15-16H2,1-3H3
InChIKeyDOKZQSIGLGNDPZ-UHFFFAOYSA-N
MW1989.00 g/mol
LogP16.96
Rot. Bonds36

About 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide

1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide (PubChem CID 164974385) has the molecular formula C109H150ClF3N14O13S and a molecular weight of 1989.00 g/mol. Its IUPAC name is 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide
PubChem CID164974385
Molecular FormulaC109H150ClF3N14O13S
Molecular Weight1989.00 g/mol
Exact Mass1987.09
IUPAC Name1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cccc(Cl)c21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(N)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1nc(C(C)=O)c2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C28H38ClN3O3.2C27H37FN4O3.C27H38FN3O4S/c1-18(30-3)26(34)15-23(20-9-5-4-6-10-20)28(35)32-14-8-11-21(32)16-31-17-24(19(2)33)22-12-7-13-25(29)27(22)31;1-17(29-3)25(34)15-22(19-8-5-4-6-9-19)27(35)31-13-7-10-21(31)16-32-24-12-11-20(28)14-23(24)26(30-32)18(2)33;1-17(30-2)25(33)14-21(18-7-4-3-5-8-18)27(35)32-12-6-9-20(32)15-31-16-23(26(29)34)22-13-19(28)10-11-24(22)31;1-18(29-2)25(32)15-22(19-8-5-4-6-9-19)27(33)31-13-7-10-21(31)16-30-17-26(36(3,34)35)23-14-20(28)11-12-24(23)30/h7,12-13,17-18,20-21,23,30H,4-6,8-11,14-16H2,1-3H3;11-12,14,17,19,21-22,29H,4-10,13,15-16H2,1-3H3;10-11,13,16-18,20-21,30H,3-9,12,14-15H2,1-2H3,(H2,29,34);11-12,14,17-19,21-22,29H,4-10,13,15-16H2,1-3H3
InChIKeyDOKZQSIGLGNDPZ-UHFFFAOYSA-N
XLogP16.96
TPSA341.62 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001989.00
LogP ≤ 516.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide?
The IUPAC name of 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide (CID 164974385) is 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide?
The canonical SMILES for 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide is CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cccc(Cl)c21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(N)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1nc(C(C)=O)c2cc(F)ccc21)C1CCCCC1.
What is the InChIKey of 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide?
The InChIKey is DOKZQSIGLGNDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O3.2C27H37FN4O3.C27H38FN3O4S/c1-18(30-3)26(34)15-23(20-9-5-4-6-10-20)28(35)32-14-8-11-21(32)16-31-17-24(19(2)33)22-12-7-13-25(29)27(22)31;1-17(29-3)25(34)15-22(19-8-5-4-6-9-19)27(35)31-13-7-10-21(31)16-32-24-12-11-20(28)14-23(24)26(30-32)18(2)33;1-17(30-2)25(33)14-21(18-7-4-3-5-8-18)27(35)32-12-6-9-20(32)15-31-16-23(26(29)34)22-13-19(28)10-11-24(22)31;1-18(29-2)25(32)15-22(19-8-5-4-6-9-19)27(33)31-13-7-10-21(31)16-30-17-26(36(3,34)35)23-14-20(28)11-12-24(23)30/h7,12-13,17-18,20-21,23,30H,4-6,8-11,14-16H2,1-3H3;11-12,14,17,19,21-22,29H,4-10,13,15-16H2,1-3H3;10-11,13,16-18,20-21,30H,3-9,12,14-15H2,1-2H3,(H2,29,34);11-12,14,17-19,21-22,29H,4-10,13,15-16H2,1-3H3.
What are the key properties of 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide?
1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide has a molecular weight of 1989.00 g/mol, XLogP of 16.96, 36 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-acetyl-7-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;1-[2-[(3-acetyl-5-fluoroindazol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;2-cyclohexyl-1-[2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;1-[[1-[2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 164974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).