4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate

C62H58Cl2N6O6S2 — CID 139066335

IUPAC—
SMILESCCN1C(=O)S[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21.CCN1C(=O)S[C@]2(C1=O)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H20ClN3O3S.3C6H6/c2*1-3-26-19(28)22(30-20(26)29)16(13-8-10-14(23)11-9-13)12-25(2)21(22)15-6-4-5-7-17(15)24-18(21)27;3*1-2-4-6-5-3-1/h2*4-11,16H,3,12H2,1-2H3,(H,24,27);3*1-6H/t2*16-,21+,22-;;;/m10.../s1
InChIKeyHDONIURXNMJEMQ-CKFSMWTISA-N
MW1118.22 g/mol
LogP12.40
Rot. Bonds4

About 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate

4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate (PubChem CID 139066335) has the molecular formula C62H58Cl2N6O6S2 and a molecular weight of 1118.22 g/mol.

Molecular Properties

Compound Name4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate
PubChem CID139066335
Molecular FormulaC62H58Cl2N6O6S2
Molecular Weight1118.22 g/mol
Exact Mass1116.32
IUPAC Name—
SMILESCCN1C(=O)S[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21.CCN1C(=O)S[C@]2(C1=O)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H20ClN3O3S.3C6H6/c2*1-3-26-19(28)22(30-20(26)29)16(13-8-10-14(23)11-9-13)12-25(2)21(22)15-6-4-5-7-17(15)24-18(21)27;3*1-2-4-6-5-3-1/h2*4-11,16H,3,12H2,1-2H3,(H,24,27);3*1-6H/t2*16-,21+,22-;;;/m10.../s1
InChIKeyHDONIURXNMJEMQ-CKFSMWTISA-N
XLogP12.40
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.22
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate?
The IUPAC name of 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate (CID 139066335) is not available.
What is the SMILES notation for 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate?
The canonical SMILES for 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate is CCN1C(=O)S[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21.CCN1C(=O)S[C@]2(C1=O)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate?
The InChIKey is HDONIURXNMJEMQ-CKFSMWTISA-N. The full InChI is InChI=1S/2C22H20ClN3O3S.3C6H6/c2*1-3-26-19(28)22(30-20(26)29)16(13-8-10-14(23)11-9-13)12-25(2)21(22)15-6-4-5-7-17(15)24-18(21)27;3*1-2-4-6-5-3-1/h2*4-11,16H,3,12H2,1-2H3,(H,24,27);3*1-6H/t2*16-,21+,22-;;;/m10.../s1.
What are the key properties of 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate?
4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate has a molecular weight of 1118.22 g/mol, XLogP of 12.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate is sourced from PubChem (CID 139066335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).