4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione

C23H21ClN4O2S — CID 139066111

IUPAC—
SMILESCN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(SC3=NCCCN3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H21ClN4O2S/c1-27-13-17(14-7-9-15(24)10-8-14)23(20(30)28-12-4-11-25-21(28)31-23)22(27)16-5-2-3-6-18(16)26-19(22)29/h2-3,5-10,17H,4,11-13H2,1H3,(H,26,29)/t17-,22+,23-/m0/s1
InChIKeyNAIGQLIEPFGAMN-IMRHEYAYSA-N
MW452.97 g/mol
LogP3.29
Rot. Bonds1

About 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione

4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione (PubChem CID 139066111) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol.

Molecular Properties

Compound Name4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione
PubChem CID139066111
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(SC3=NCCCN3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H21ClN4O2S/c1-27-13-17(14-7-9-15(24)10-8-14)23(20(30)28-12-4-11-25-21(28)31-23)22(27)16-5-2-3-6-18(16)26-19(22)29/h2-3,5-10,17H,4,11-13H2,1H3,(H,26,29)/t17-,22+,23-/m0/s1
InChIKeyNAIGQLIEPFGAMN-IMRHEYAYSA-N
XLogP3.29
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione?
The IUPAC name of 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione (CID 139066111) is not available.
What is the SMILES notation for 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione?
The canonical SMILES for 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione is CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(SC3=NCCCN3C2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione?
The InChIKey is NAIGQLIEPFGAMN-IMRHEYAYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-27-13-17(14-7-9-15(24)10-8-14)23(20(30)28-12-4-11-25-21(28)31-23)22(27)16-5-2-3-6-18(16)26-19(22)29/h2-3,5-10,17H,4,11-13H2,1H3,(H,26,29)/t17-,22+,23-/m0/s1.
What are the key properties of 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione?
4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione has a molecular weight of 452.97 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione is sourced from PubChem (CID 139066111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).