1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide

C22H28N4O2S — CID 134810085

IUPAC1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide
SMILESCN(C)CC(=O)N1CCC2(C1)CN(C)c1ccc(C(=O)NCc3cccs3)cc12
InChIInChI=1S/C22H28N4O2S/c1-24(2)13-20(27)26-9-8-22(15-26)14-25(3)19-7-6-16(11-18(19)22)21(28)23-12-17-5-4-10-29-17/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,23,28)
InChIKeyLKXYTLWQHXXASF-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.16
Rot. Bonds5

About 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide

1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide (PubChem CID 134810085) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide.

Molecular Properties

Compound Name1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide
PubChem CID134810085
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide
SMILESCN(C)CC(=O)N1CCC2(C1)CN(C)c1ccc(C(=O)NCc3cccs3)cc12
InChIInChI=1S/C22H28N4O2S/c1-24(2)13-20(27)26-9-8-22(15-26)14-25(3)19-7-6-16(11-18(19)22)21(28)23-12-17-5-4-10-29-17/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,23,28)
InChIKeyLKXYTLWQHXXASF-UHFFFAOYSA-N
XLogP2.16
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide?
The IUPAC name of 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide (CID 134810085) is 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide.
What is the SMILES notation for 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide?
The canonical SMILES for 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide is CN(C)CC(=O)N1CCC2(C1)CN(C)c1ccc(C(=O)NCc3cccs3)cc12.
What is the InChIKey of 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide?
The InChIKey is LKXYTLWQHXXASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-24(2)13-20(27)26-9-8-22(15-26)14-25(3)19-7-6-16(11-18(19)22)21(28)23-12-17-5-4-10-29-17/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,23,28).
What are the key properties of 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide?
1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(dimethylamino)acetyl]-1-methyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide is sourced from PubChem (CID 134810085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).