N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide

C22H21ClFN3O2S — CID 20931151

IUPACN-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide
SMILESCCN1C(=O)C2(c3ccccc31)C(C(=O)Nc1ccc(Cl)cc1F)CC1CSCN12
InChIInChI=1S/C22H21ClFN3O2S/c1-2-26-19-6-4-3-5-15(19)22(21(26)29)16(10-14-11-30-12-27(14)22)20(28)25-18-8-7-13(23)9-17(18)24/h3-9,14,16H,2,10-12H2,1H3,(H,25,28)
InChIKeyKFFDQOJBCOGZHN-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.07
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide

N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide (PubChem CID 20931151) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide
PubChem CID20931151
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC NameN-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide
SMILESCCN1C(=O)C2(c3ccccc31)C(C(=O)Nc1ccc(Cl)cc1F)CC1CSCN12
InChIInChI=1S/C22H21ClFN3O2S/c1-2-26-19-6-4-3-5-15(19)22(21(26)29)16(10-14-11-30-12-27(14)22)20(28)25-18-8-7-13(23)9-17(18)24/h3-9,14,16H,2,10-12H2,1H3,(H,25,28)
InChIKeyKFFDQOJBCOGZHN-UHFFFAOYSA-N
XLogP4.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide (CID 20931151) is N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide is CCN1C(=O)C2(c3ccccc31)C(C(=O)Nc1ccc(Cl)cc1F)CC1CSCN12.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide?
The InChIKey is KFFDQOJBCOGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-2-26-19-6-4-3-5-15(19)22(21(26)29)16(10-14-11-30-12-27(14)22)20(28)25-18-8-7-13(23)9-17(18)24/h3-9,14,16H,2,10-12H2,1H3,(H,25,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide?
N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1'-ethyl-2'-oxospiro[3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-6-carboxamide is sourced from PubChem (CID 20931151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).