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

C27H22BrClN2O3S — CID 59249797

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S[C@@]2(C(=O)O)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C27H22BrClN2O3S/c1-16-2-9-20(10-3-16)35-27(26(33)34)13-24(32)31(15-17-4-6-18(28)7-5-17)25(27)22-14-30-23-12-19(29)8-11-21(22)23/h2-12,14,25,30H,13,15H2,1H3,(H,33,34)/t25-,27-/m0/s1
InChIKeyQWNKWSCABRMZBF-BDYUSTAISA-N
MW569.91 g/mol
LogP6.98
Rot. Bonds6

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

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 59249797) has the molecular formula C27H22BrClN2O3S and a molecular weight of 569.91 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID59249797
Molecular FormulaC27H22BrClN2O3S
Molecular Weight569.91 g/mol
Exact Mass568.02
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S[C@@]2(C(=O)O)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C27H22BrClN2O3S/c1-16-2-9-20(10-3-16)35-27(26(33)34)13-24(32)31(15-17-4-6-18(28)7-5-17)25(27)22-14-30-23-12-19(29)8-11-21(22)23/h2-12,14,25,30H,13,15H2,1H3,(H,33,34)/t25-,27-/m0/s1
InChIKeyQWNKWSCABRMZBF-BDYUSTAISA-N
XLogP6.98
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.91
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (CID 59249797) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(S[C@@]2(C(=O)O)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-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QWNKWSCABRMZBF-BDYUSTAISA-N. The full InChI is InChI=1S/C27H22BrClN2O3S/c1-16-2-9-20(10-3-16)35-27(26(33)34)13-24(32)31(15-17-4-6-18(28)7-5-17)25(27)22-14-30-23-12-19(29)8-11-21(22)23/h2-12,14,25,30H,13,15H2,1H3,(H,33,34)/t25-,27-/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-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 569.91 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59249797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).