(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

C34H36BrClN4O3S — CID 66754254

IUPAC(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Br)ccc23)cc1
InChIInChI=1S/C34H36BrClN4O3S/c1-23-3-10-27(11-4-23)44-34(33(42)37-13-2-14-39-15-17-43-18-16-39)20-31(41)40(22-24-5-8-26(36)9-6-24)32(34)29-21-38-30-19-25(35)7-12-28(29)30/h3-12,19,21,32,38H,2,13-18,20,22H2,1H3,(H,37,42)/t32-,34-/m1/s1
InChIKeyKJIHOYHBQRNRKM-ZFEZZJPFSA-N
MW696.11 g/mol
LogP6.74
Rot. Bonds10

About (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 66754254) has the molecular formula C34H36BrClN4O3S and a molecular weight of 696.11 g/mol. Its IUPAC name is (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID66754254
Molecular FormulaC34H36BrClN4O3S
Molecular Weight696.11 g/mol
Exact Mass694.14
IUPAC Name(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Br)ccc23)cc1
InChIInChI=1S/C34H36BrClN4O3S/c1-23-3-10-27(11-4-23)44-34(33(42)37-13-2-14-39-15-17-43-18-16-39)20-31(41)40(22-24-5-8-26(36)9-6-24)32(34)29-21-38-30-19-25(35)7-12-28(29)30/h3-12,19,21,32,38H,2,13-18,20,22H2,1H3,(H,37,42)/t32-,34-/m1/s1
InChIKeyKJIHOYHBQRNRKM-ZFEZZJPFSA-N
XLogP6.74
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 66754254) is (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Br)ccc23)cc1.
What is the InChIKey of (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KJIHOYHBQRNRKM-ZFEZZJPFSA-N. The full InChI is InChI=1S/C34H36BrClN4O3S/c1-23-3-10-27(11-4-23)44-34(33(42)37-13-2-14-39-15-17-43-18-16-39)20-31(41)40(22-24-5-8-26(36)9-6-24)32(34)29-21-38-30-19-25(35)7-12-28(29)30/h3-12,19,21,32,38H,2,13-18,20,22H2,1H3,(H,37,42)/t32-,34-/m1/s1.
What are the key properties of (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 696.11 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 66754254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).