ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate

C34H32ClN5O4S — CID 90667276

IUPACethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(C#N)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H32ClN5O4S/c1-2-44-33(43)39-16-14-38(15-17-39)32(42)34(45-26-6-4-3-5-7-26)19-30(41)40(22-24-10-8-23(20-36)9-11-24)31(34)28-21-37-29-18-25(35)12-13-27(28)29/h3-13,18,21,31,37H,2,14-17,19,22H2,1H3/t31-,34-/m1/s1
InChIKeyBUAGXKWVOWYBFM-QIKUIUABSA-N
MW642.18 g/mol
LogP6.00
Rot. Bonds7

About ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 90667276) has the molecular formula C34H32ClN5O4S and a molecular weight of 642.18 g/mol. Its IUPAC name is ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID90667276
Molecular FormulaC34H32ClN5O4S
Molecular Weight642.18 g/mol
Exact Mass641.19
IUPAC Nameethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(C#N)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H32ClN5O4S/c1-2-44-33(43)39-16-14-38(15-17-39)32(42)34(45-26-6-4-3-5-7-26)19-30(41)40(22-24-10-8-23(20-36)9-11-24)31(34)28-21-37-29-18-25(35)12-13-27(28)29/h3-13,18,21,31,37H,2,14-17,19,22H2,1H3/t31-,34-/m1/s1
InChIKeyBUAGXKWVOWYBFM-QIKUIUABSA-N
XLogP6.00
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.18
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(C#N)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BUAGXKWVOWYBFM-QIKUIUABSA-N. The full InChI is InChI=1S/C34H32ClN5O4S/c1-2-44-33(43)39-16-14-38(15-17-39)32(42)34(45-26-6-4-3-5-7-26)19-30(41)40(22-24-10-8-23(20-36)9-11-24)31(34)28-21-37-29-18-25(35)12-13-27(28)29/h3-13,18,21,31,37H,2,14-17,19,22H2,1H3/t31-,34-/m1/s1.
What are the key properties of ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 642.18 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90667276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).