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

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

(2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249979) has the molecular formula C34H35Cl2FN4O3S and a molecular weight of 669.65 g/mol. Its IUPAC name is (2S,3R)-2-(6-chloro-5-fluoro-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	(2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID	59249979
Molecular Formula	C34H35Cl2FN4O3S
Molecular Weight	669.65 g/mol
Exact Mass	668.18
IUPAC Name	(2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILES	Cc1ccc(S[C@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)c(F)cc23)cc1
InChI	InChI=1S/C34H35Cl2FN4O3S/c1-22-3-9-25(10-4-22)45-34(33(43)38-11-2-12-40-13-15-44-16-14-40)19-31(42)41(21-23-5-7-24(35)8-6-23)32(34)27-20-39-30-18-28(36)29(37)17-26(27)30/h3-10,17-18,20,32,39H,2,11-16,19,21H2,1H3,(H,38,43)/t32-,34+/m0/s1
InChIKey	INPLONHDZSXLRW-UZNNEEJFSA-N
XLogP	6.77
TPSA	77.67 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(6-chloro-5-fluoro-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 (2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249979) is (2S,3R)-2-(6-chloro-5-fluoro-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 (2S,3R)-2-(6-chloro-5-fluoro-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 (2S,3R)-2-(6-chloro-5-fluoro-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(Cl)c(F)cc23)cc1.

What is the InChIKey of (2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is INPLONHDZSXLRW-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O3S/c1-22-3-9-25(10-4-22)45-34(33(43)38-11-2-12-40-13-15-44-16-14-40)19-31(42)41(21-23-5-7-24(35)8-6-23)32(34)27-20-39-30-18-28(36)29(37)17-26(27)30/h3-10,17-18,20,32,39H,2,11-16,19,21H2,1H3,(H,38,43)/t32-,34+/m0/s1.

What are the key properties of (2S,3R)-2-(6-chloro-5-fluoro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

(2S,3R)-2-(6-chloro-5-fluoro-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 669.65 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(6-chloro-5-fluoro-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 59249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).