4-[(3S)-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 143955837

IUPAC4-[(3S)-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-/m0/s1
InChIKeyMLSCUMBVHUPBPH-OQGPVULJSA-N
MW668.62 g/mol
LogP6.49
Rot. Bonds7

About 4-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[(3S)-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 143955837) has the molecular formula C33H32Cl2FN5O3S and a molecular weight of 668.62 g/mol. Its IUPAC name is 4-[(3S)-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-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID143955837
Molecular FormulaC33H32Cl2FN5O3S
Molecular Weight668.62 g/mol
Exact Mass667.16
IUPAC Name4-[(3S)-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-/m0/s1
InChIKeyMLSCUMBVHUPBPH-OQGPVULJSA-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-[(3S)-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

(5R)-3-[2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 489331
(5R)-3-[2-(3-chlorophenyl)-2-methyl-4-(4-phenyl-1-piperidyl)butyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 489337
H-Cpa-cyclo[DCys-Pal-DTrp-Lys-Tle-Cys]-Cpa-NH2
CID 73347225
H-DCpa-cyclo[DCys-Pal-DTrp-Lys-Tle-Cys]-DCpa-NH2
CID 73356366
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
CID 10531434
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10769914
deamino-Chg(1-SH)-Trp-Phe(4-Cl)-Ile-Asn-Cys-Pro-Arg-Gly-NH2
CID 44372798
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
(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
CID 88590643
US10030047, Example 198
CID 129099045
deamino-Gly(thien-2-yl)-Trp-Phe(4-Cl)-Arg-Pro-Arg-Asn-NH2
CID 137642215
US10030047, Example 142
CID 129079274

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-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-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 143955837) is 4-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-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-OQGPVULJSA-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-/m0/s1.
What are the key properties of 4-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[(3S)-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-[(3S)-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 143955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).