(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

C84H72Cl2N6O12 — CID 159153578

IUPAC(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCC(c2cccc(Cl)c2)C1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/2C30H25ClN2O4.C24H22N2O4/c31-24-9-4-8-22(19-24)25-10-5-16-32(25)29(36)27(34)28(35)30(37)33-17-15-23-18-21(13-14-26(23)33)12-11-20-6-2-1-3-7-20;31-25-8-4-7-22(18-25)24-13-15-32(19-24)29(36)27(34)28(35)30(37)33-16-14-23-17-21(11-12-26(23)33)10-9-20-5-2-1-3-6-20;27-21(23(29)25-13-4-5-14-25)22(28)24(30)26-15-12-19-16-18(10-11-20(19)26)9-8-17-6-2-1-3-7-17/h1-4,6-9,13-15,17-19,25,27-28,34-35H,5,10,16H2;1-8,11-12,14,16-18,24,27-28,34-35H,13,15,19H2;1-3,6-7,10-12,15-16,21-22,27-28H,4-5,13-14H2/t25?,27-,28-;24?,27-,28-;21-,22-/m111/s1
InChIKeyKJPMOHIANLRFCP-FZRNRQLWSA-N
MW1428.44 g/mol
LogP10.52
Rot. Bonds11

About (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 159153578) has the molecular formula C84H72Cl2N6O12 and a molecular weight of 1428.44 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID159153578
Molecular FormulaC84H72Cl2N6O12
Molecular Weight1428.44 g/mol
Exact Mass1426.46
IUPAC Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCC(c2cccc(Cl)c2)C1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/2C30H25ClN2O4.C24H22N2O4/c31-24-9-4-8-22(19-24)25-10-5-16-32(25)29(36)27(34)28(35)30(37)33-17-15-23-18-21(13-14-26(23)33)12-11-20-6-2-1-3-7-20;31-25-8-4-7-22(18-25)24-13-15-32(19-24)29(36)27(34)28(35)30(37)33-16-14-23-17-21(11-12-26(23)33)10-9-20-5-2-1-3-6-20;27-21(23(29)25-13-4-5-14-25)22(28)24(30)26-15-12-19-16-18(10-11-20(19)26)9-8-17-6-2-1-3-7-17/h1-4,6-9,13-15,17-19,25,27-28,34-35H,5,10,16H2;1-8,11-12,14,16-18,24,27-28,34-35H,13,15,19H2;1-3,6-7,10-12,15-16,21-22,27-28H,4-5,13-14H2/t25?,27-,28-;24?,27-,28-;21-,22-/m111/s1
InChIKeyKJPMOHIANLRFCP-FZRNRQLWSA-N
XLogP10.52
TPSA248.31 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.44
LogP ≤ 510.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-N,N-dimethyl-4-oxo-4-[4-[4-(2-phenylethynyl)phenyl]piperidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-4-[4-hydroxy-4-[4-(2-phenylethynyl)phenyl]piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-1-(4-naphthalen-2-ylpiperidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-pyrrolidin-1-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione
CID 160713012
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione
CID 17757661
(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione
CID 17757662
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-(5-phenylindol-1-yl)butane-1,4-dione
CID 70996774

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (CID 159153578) is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCC(c2cccc(Cl)c2)C1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1.O=C([C@H](O)[C@@H](O)C(=O)n1ccc2cc(C#Cc3ccccc3)ccc21)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is KJPMOHIANLRFCP-FZRNRQLWSA-N. The full InChI is InChI=1S/2C30H25ClN2O4.C24H22N2O4/c31-24-9-4-8-22(19-24)25-10-5-16-32(25)29(36)27(34)28(35)30(37)33-17-15-23-18-21(13-14-26(23)33)12-11-20-6-2-1-3-7-20;31-25-8-4-7-22(18-25)24-13-15-32(19-24)29(36)27(34)28(35)30(37)33-16-14-23-17-21(11-12-26(23)33)10-9-20-5-2-1-3-6-20;27-21(23(29)25-13-4-5-14-25)22(28)24(30)26-15-12-19-16-18(10-11-20(19)26)9-8-17-6-2-1-3-7-17/h1-4,6-9,13-15,17-19,25,27-28,34-35H,5,10,16H2;1-8,11-12,14,16-18,24,27-28,34-35H,13,15,19H2;1-3,6-7,10-12,15-16,21-22,27-28H,4-5,13-14H2/t25?,27-,28-;24?,27-,28-;21-,22-/m111/s1.
What are the key properties of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 1428.44 g/mol, XLogP of 10.52, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-[5-(2-phenylethynyl)indol-1-yl]butane-1,4-dione;(2R,3R)-2,3-dihydroxy-1-[5-(2-phenylethynyl)indol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 159153578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).