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

C33H32Cl2FN5O3S — CID 143955898

IUPAC4-[(3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32Cl2FN5O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44)/t30?,33-/m1/s1
InChIKeyMLSCUMBVHUPBPH-FULUQAKVSA-N
MW668.62 g/mol
LogP6.49
Rot. Bonds7

About 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

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 (PubChem CID 143955898) has the molecular formula C33H32Cl2FN5O3S and a molecular weight of 668.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID143955898
Molecular FormulaC33H32Cl2FN5O3S
Molecular Weight668.62 g/mol
Exact Mass667.16
IUPAC Name4-[(3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32Cl2FN5O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44)/t30?,33-/m1/s1
InChIKeyMLSCUMBVHUPBPH-FULUQAKVSA-N
XLogP6.49
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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
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
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
4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 159257695
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
(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
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
1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;ethyl 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 158151379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 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?
The InChIKey is MLSCUMBVHUPBPH-FULUQAKVSA-N. The full InChI is InChI=1S/C33H32Cl2FN5O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44)/t30?,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 668.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143955898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).