2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide

C20H24N4O3 — CID 78134630

IUPAC2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)N1CCC2(Cc3c([nH]c4ccccc34)CN2C(C)=O)C1=O
InChIInChI=1S/C20H24N4O3/c1-12(18(26)21-3)23-9-8-20(19(23)27)10-15-14-6-4-5-7-16(14)22-17(15)11-24(20)13(2)25/h4-7,12,22H,8-11H2,1-3H3,(H,21,26)
InChIKeyXMMCKUSMIYTXGS-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.18
Rot. Bonds2

About 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide

2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide (PubChem CID 78134630) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide
PubChem CID78134630
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)N1CCC2(Cc3c([nH]c4ccccc34)CN2C(C)=O)C1=O
InChIInChI=1S/C20H24N4O3/c1-12(18(26)21-3)23-9-8-20(19(23)27)10-15-14-6-4-5-7-16(14)22-17(15)11-24(20)13(2)25/h4-7,12,22H,8-11H2,1-3H3,(H,21,26)
InChIKeyXMMCKUSMIYTXGS-UHFFFAOYSA-N
XLogP1.18
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide?
The IUPAC name of 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide (CID 78134630) is 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide?
The canonical SMILES for 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide is CNC(=O)C(C)N1CCC2(Cc3c([nH]c4ccccc34)CN2C(C)=O)C1=O.
What is the InChIKey of 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide?
The InChIKey is XMMCKUSMIYTXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12(18(26)21-3)23-9-8-20(19(23)27)10-15-14-6-4-5-7-16(14)22-17(15)11-24(20)13(2)25/h4-7,12,22H,8-11H2,1-3H3,(H,21,26).
What are the key properties of 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide?
2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide has a molecular weight of 368.44 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl)-N-methylpropanamide is sourced from PubChem (CID 78134630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).