N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide

C30H36N4O4S — CID 54491514

About N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide

N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide (PubChem CID 54491514) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide
• PubChem CID: 54491514
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)C1=CC=CC=C2C=CC=CC21
• InChI: InChI=1S/C30H36N4O4S/c1-29(2,31)28(36)32-26(23-13-7-5-11-21-10-4-6-12-22(21)23)27(35)33-18-16-30(17-19-33)20-34(39(3,37)38)25-15-9-8-14-24(25)30/h4-15,22,26H,16-20,31H2,1-3H3,(H,32,36)
• InChIKey: XWBDCKGDLWAMJY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide (CID 54491514) is N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)NC(C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)C1=CC=CC=C2C=CC=CC21.

What is the InChIKey of N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide?

The InChIKey is XWBDCKGDLWAMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-29(2,31)28(36)32-26(23-13-7-5-11-21-10-4-6-12-22(21)23)27(35)33-18-16-30(17-19-33)20-34(39(3,37)38)25-15-9-8-14-24(25)30/h4-15,22,26H,16-20,31H2,1-3H3,(H,32,36).

What are the key properties of N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide?

N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide has a molecular weight of 548.71 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 54491514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).