(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

C88H120Cl2F3N9O10 — CID 165103417

IUPAC(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1c(C)c(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(=O)C(C)C)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(C)=O)c2cc(OC(F)(F)F)ccc21)C1CCCCC1
InChIInChI=1S/C30H42ClN3O3.C29H40ClN3O3.C29H38F3N3O4/c1-19(2)29(36)26-18-33(27-13-12-22(31)15-25(26)27)17-23-11-8-14-34(23)30(37)24(16-28(35)20(3)32-4)21-9-6-5-7-10-21;1-18(31-4)27(35)16-24(21-9-6-5-7-10-21)29(36)32-14-8-11-23(32)17-33-19(2)28(20(3)34)25-15-22(30)12-13-26(25)33;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-21(35)16-34-17-25(19(2)36)24-14-22(11-12-26(24)34)39-29(30,31)32/h12-13,15,18-21,23-24,32H,5-11,14,16-17H2,1-4H3;12-13,15,18,21,23-24,31H,5-11,14,16-17H2,1-4H3;11-12,14,17-18,20-21,23,33H,4-10,13,15-16H2,1-3H3/t20-,23-,24-;18-,23-,24-;18-,21-,23-/m000/s1
InChIKeyYSKUOLXJTJADJC-YYTRCFIHSA-N
MW1591.88 g/mol
LogP16.95
Rot. Bonds29

About (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (PubChem CID 165103417) has the molecular formula C88H120Cl2F3N9O10 and a molecular weight of 1591.88 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
PubChem CID165103417
Molecular FormulaC88H120Cl2F3N9O10
Molecular Weight1591.88 g/mol
Exact Mass1589.85
IUPAC Name(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1c(C)c(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(=O)C(C)C)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(C)=O)c2cc(OC(F)(F)F)ccc21)C1CCCCC1
InChIInChI=1S/C30H42ClN3O3.C29H40ClN3O3.C29H38F3N3O4/c1-19(2)29(36)26-18-33(27-13-12-22(31)15-25(26)27)17-23-11-8-14-34(23)30(37)24(16-28(35)20(3)32-4)21-9-6-5-7-10-21;1-18(31-4)27(35)16-24(21-9-6-5-7-10-21)29(36)32-14-8-11-23(32)17-33-19(2)28(20(3)34)25-15-22(30)12-13-26(25)33;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-21(35)16-34-17-25(19(2)36)24-14-22(11-12-26(24)34)39-29(30,31)32/h12-13,15,18-21,23-24,32H,5-11,14,16-17H2,1-4H3;12-13,15,18,21,23-24,31H,5-11,14,16-17H2,1-4H3;11-12,14,17-18,20-21,23,33H,4-10,13,15-16H2,1-3H3/t20-,23-,24-;18-,23-,24-;18-,21-,23-/m000/s1
InChIKeyYSKUOLXJTJADJC-YYTRCFIHSA-N
XLogP16.95
TPSA223.46 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.88
LogP ≤ 516.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione with MolForge

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Related Compounds

5-chloro-1-[(4-fluorophenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]indole-2-carboxamide
CID 155490749
(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68283072
(2S,3S,4S)-1-[2-(3-acetyl-5-methoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 68283583
(2S,4R)-1-{2-[3-Acetyl-5-(pyridin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283881
5-benzyloxy-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indole-3-carboxylic acid amide
CID 68284523
(2S,4R)-1-[2-(3-Acetyl-5-methoxy-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68284557
(2S)-1-[2-(3-acetyl-5-methoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 68284565
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 71009734
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 88921977
(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 88922115
3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobcnzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl 2-(3-acctyl-5-hydroxy-1H-indol-1-yl)acctate
CID 91844735
3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl piperazine-1-carboxylate
CID 118323394

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The IUPAC name of (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (CID 165103417) is (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1c(C)c(C(C)=O)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(=O)C(C)C)c2cc(Cl)ccc21)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(C(C)=O)c2cc(OC(F)(F)F)ccc21)C1CCCCC1.
What is the InChIKey of (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The InChIKey is YSKUOLXJTJADJC-YYTRCFIHSA-N. The full InChI is InChI=1S/C30H42ClN3O3.C29H40ClN3O3.C29H38F3N3O4/c1-19(2)29(36)26-18-33(27-13-12-22(31)15-25(26)27)17-23-11-8-14-34(23)30(37)24(16-28(35)20(3)32-4)21-9-6-5-7-10-21;1-18(31-4)27(35)16-24(21-9-6-5-7-10-21)29(36)32-14-8-11-23(32)17-33-19(2)28(20(3)34)25-15-22(30)12-13-26(25)33;1-18(33-3)27(37)15-23(20-8-5-4-6-9-20)28(38)35-13-7-10-21(35)16-34-17-25(19(2)36)24-14-22(11-12-26(24)34)39-29(30,31)32/h12-13,15,18-21,23-24,32H,5-11,14,16-17H2,1-4H3;12-13,15,18,21,23-24,31H,5-11,14,16-17H2,1-4H3;11-12,14,17-18,20-21,23,33H,4-10,13,15-16H2,1-3H3/t20-,23-,24-;18-,23-,24-;18-,21-,23-/m000/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
(2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione has a molecular weight of 1591.88 g/mol, XLogP of 16.95, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-[(3-acetyl-5-chloro-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[3-acetyl-5-(trifluoromethoxy)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(2S,5S)-1-[(2S)-2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 165103417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).