4-[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 59249895

IUPAC4-[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)C2(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)
InChIKeyMLSCUMBVHUPBPH-UHFFFAOYSA-N
MW668.62 g/mol
LogP6.49
Rot. Bonds7

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

4-[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 59249895) has the molecular formula C33H32Cl2FN5O3S and a molecular weight of 668.62 g/mol. Its IUPAC name is 4-[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-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID59249895
Molecular FormulaC33H32Cl2FN5O3S
Molecular Weight668.62 g/mol
Exact Mass667.16
IUPAC Name4-[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)C2(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)
InChIKeyMLSCUMBVHUPBPH-UHFFFAOYSA-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-[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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Frequently Asked Questions

What is the IUPAC name of 4-[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-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 59249895) is 4-[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-[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-[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)C2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[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-UHFFFAOYSA-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).
What are the key properties of 4-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[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-[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 59249895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).