(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one

C35H35Cl2FN4O4 — CID 160977151

IUPAC(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one
SMILESCCCC(=O)N1CCN(C(=O)[C@]2(Oc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35Cl2FN4O4/c1-3-4-31(43)40-13-15-41(16-14-40)34(45)35(46-25-9-5-22(2)6-10-25)19-32(44)42(21-23-7-12-28(37)29(38)17-23)33(35)27-20-39-30-18-24(36)8-11-26(27)30/h5-12,17-18,20,33,39H,3-4,13-16,19,21H2,1-2H3/t33-,35-/m0/s1
InChIKeyZUEYZHUGOHGBER-LRHLLKFHSA-N
MW665.59 g/mol
LogP6.68
Rot. Bonds8

About (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one

(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one (PubChem CID 160977151) has the molecular formula C35H35Cl2FN4O4 and a molecular weight of 665.59 g/mol. Its IUPAC name is (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one
PubChem CID160977151
Molecular FormulaC35H35Cl2FN4O4
Molecular Weight665.59 g/mol
Exact Mass664.20
IUPAC Name(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one
SMILESCCCC(=O)N1CCN(C(=O)[C@]2(Oc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35Cl2FN4O4/c1-3-4-31(43)40-13-15-41(16-14-40)34(45)35(46-25-9-5-22(2)6-10-25)19-32(44)42(21-23-7-12-28(37)29(38)17-23)33(35)27-20-39-30-18-24(36)8-11-26(27)30/h5-12,17-18,20,33,39H,3-4,13-16,19,21H2,1-2H3/t33-,35-/m0/s1
InChIKeyZUEYZHUGOHGBER-LRHLLKFHSA-N
XLogP6.68
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate
CID 59249721
4-[(2R,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 66754115
4-[(3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 143955898
4-[2-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidin-3-yl]acetyl]-N-ethylpiperazine-1-carboxamide
CID 91017327
4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide
CID 59249749
methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 59249877
N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 59249862
N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 143955859
[1-[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate
CID 91447278
4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 59249785
ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90667276
ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 70909392

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one (CID 160977151) is (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one is CCCC(=O)N1CCN(C(=O)[C@]2(Oc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one?
The InChIKey is ZUEYZHUGOHGBER-LRHLLKFHSA-N. The full InChI is InChI=1S/C35H35Cl2FN4O4/c1-3-4-31(43)40-13-15-41(16-14-40)34(45)35(46-25-9-5-22(2)6-10-25)19-32(44)42(21-23-7-12-28(37)29(38)17-23)33(35)27-20-39-30-18-24(36)8-11-26(27)30/h5-12,17-18,20,33,39H,3-4,13-16,19,21H2,1-2H3/t33-,35-/m0/s1.
What are the key properties of (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one?
(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one has a molecular weight of 665.59 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 160977151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).