(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C33H28Cl2N4O2S — CID 66754770

IUPAC(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(c3ccc(Cl)cc3)[C@@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H28Cl2N4O2S/c1-21-6-13-26(14-7-21)42-33(32(41)37-19-24-5-3-4-16-36-24)18-30(40)39(25-11-8-22(34)9-12-25)31(33)28-20-38(2)29-17-23(35)10-15-27(28)29/h3-17,20,31H,18-19H2,1-2H3,(H,37,41)/t31-,33+/m1/s1
InChIKeyZVKPPNJBZFMTPW-VTIYRKAUSA-N
MW615.59 g/mol
LogP7.51
Rot. Bonds7

About (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 66754770) has the molecular formula C33H28Cl2N4O2S and a molecular weight of 615.59 g/mol. Its IUPAC name is (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID66754770
Molecular FormulaC33H28Cl2N4O2S
Molecular Weight615.59 g/mol
Exact Mass614.13
IUPAC Name(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(c3ccc(Cl)cc3)[C@@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H28Cl2N4O2S/c1-21-6-13-26(14-7-21)42-33(32(41)37-19-24-5-3-4-16-36-24)18-30(40)39(25-11-8-22(34)9-12-25)31(33)28-20-38(2)29-17-23(35)10-15-27(28)29/h3-17,20,31H,18-19H2,1-2H3,(H,37,41)/t31-,33+/m1/s1
InChIKeyZVKPPNJBZFMTPW-VTIYRKAUSA-N
XLogP7.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 66754770) is (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(c3ccc(Cl)cc3)[C@@H]2c2cn(C)c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZVKPPNJBZFMTPW-VTIYRKAUSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2S/c1-21-6-13-26(14-7-21)42-33(32(41)37-19-24-5-3-4-16-36-24)18-30(40)39(25-11-8-22(34)9-12-25)31(33)28-20-38(2)29-17-23(35)10-15-27(28)29/h3-17,20,31H,18-19H2,1-2H3,(H,37,41)/t31-,33+/m1/s1.
What are the key properties of (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 615.59 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 66754770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).