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

C33H34BrClN4O2S — CID 59249699

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NC3CCN(C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H34BrClN4O2S/c1-21-3-10-26(11-4-21)42-33(32(41)37-25-13-15-38(2)16-14-25)18-30(40)39(20-22-5-7-23(34)8-6-22)31(33)28-19-36-29-17-24(35)9-12-27(28)29/h3-12,17,19,25,31,36H,13-16,18,20H2,1-2H3,(H,37,41)/t31-,33-/m0/s1
InChIKeyJOWBOOJSOHRNDL-WEZIJMHWSA-N
MW666.09 g/mol
LogP7.11
Rot. Bonds7

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

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249699) has the molecular formula C33H34BrClN4O2S and a molecular weight of 666.09 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249699
Molecular FormulaC33H34BrClN4O2S
Molecular Weight666.09 g/mol
Exact Mass664.13
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NC3CCN(C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H34BrClN4O2S/c1-21-3-10-26(11-4-21)42-33(32(41)37-25-13-15-38(2)16-14-25)18-30(40)39(20-22-5-7-23(34)8-6-22)31(33)28-19-36-29-17-24(35)9-12-27(28)29/h3-12,17,19,25,31,36H,13-16,18,20H2,1-2H3,(H,37,41)/t31-,33-/m0/s1
InChIKeyJOWBOOJSOHRNDL-WEZIJMHWSA-N
XLogP7.11
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 59249699) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NC3CCN(C)CC3)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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JOWBOOJSOHRNDL-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H34BrClN4O2S/c1-21-3-10-26(11-4-21)42-33(32(41)37-25-13-15-38(2)16-14-25)18-30(40)39(20-22-5-7-23(34)8-6-22)31(33)28-19-36-29-17-24(35)9-12-27(28)29/h3-12,17,19,25,31,36H,13-16,18,20H2,1-2H3,(H,37,41)/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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 666.09 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).