(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide

C33H34BrClN4O3S — CID 59249845

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H34BrClN4O3S/c1-22-2-9-26(10-3-22)43-33(32(41)36-12-13-38-14-16-42-17-15-38)19-30(40)39(21-23-4-6-24(34)7-5-23)31(33)28-20-37-29-18-25(35)8-11-27(28)29/h2-11,18,20,31,37H,12-17,19,21H2,1H3,(H,36,41)/t31-,33-/m0/s1
InChIKeyXNLWQGDHHYZWNH-WEZIJMHWSA-N
MW682.08 g/mol
LogP6.35
Rot. Bonds9

About (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249845) has the molecular formula C33H34BrClN4O3S and a molecular weight of 682.08 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249845
Molecular FormulaC33H34BrClN4O3S
Molecular Weight682.08 g/mol
Exact Mass680.12
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H34BrClN4O3S/c1-22-2-9-26(10-3-22)43-33(32(41)36-12-13-38-14-16-42-17-15-38)19-30(40)39(21-23-4-6-24(34)7-5-23)31(33)28-20-37-29-18-25(35)8-11-27(28)29/h2-11,18,20,31,37H,12-17,19,21H2,1H3,(H,36,41)/t31-,33-/m0/s1
InChIKeyXNLWQGDHHYZWNH-WEZIJMHWSA-N
XLogP6.35
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.08
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (CID 59249845) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XNLWQGDHHYZWNH-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H34BrClN4O3S/c1-22-2-9-26(10-3-22)43-33(32(41)36-12-13-38-14-16-42-17-15-38)19-30(40)39(21-23-4-6-24(34)7-5-23)31(33)28-20-37-29-18-25(35)8-11-27(28)29/h2-11,18,20,31,37H,12-17,19,21H2,1H3,(H,36,41)/t31-,33-/m0/s1.
What are the key properties of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 682.08 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).