N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide

C35H38N4O3 — CID 155176195

About N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide

N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide (PubChem CID 155176195) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide
• PubChem CID: 155176195
• Molecular Formula: C35H38N4O3
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide
• SMILES: CC(=O)Nc1cc2c(cc1C1=C(O)/C(=c3/ccc4cccc5c4c3=NC3(CC(C)CC(C)C3)N5)C1=O)C(C)(C)CN2C
• InChI: InChI=1S/C35H38N4O3/c1-18-12-19(2)16-35(15-18)37-25-9-7-8-21-10-11-22(31(38-35)28(21)25)29-32(41)30(33(29)42)23-13-24-27(14-26(23)36-20(3)40)39(6)17-34(24,4)5/h7-11,13-14,18-19,37,41H,12,15-17H2,1-6H3,(H,36,40)/b29-22+
• InChIKey: LURLSFBDYWLAPM-QUPMIFSKSA-N
• XLogP: 5.43
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide?

The IUPAC name of N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide (CID 155176195) is N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide.

What is the SMILES notation for N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide?

The canonical SMILES for N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide is CC(=O)Nc1cc2c(cc1C1=C(O)/C(=c3/ccc4cccc5c4c3=NC3(CC(C)CC(C)C3)N5)C1=O)C(C)(C)CN2C.

What is the InChIKey of N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide?

The InChIKey is LURLSFBDYWLAPM-QUPMIFSKSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-18-12-19(2)16-35(15-18)37-25-9-7-8-21-10-11-22(31(38-35)28(21)25)29-32(41)30(33(29)42)23-13-24-27(14-26(23)36-20(3)40)39(6)17-34(24,4)5/h7-11,13-14,18-19,37,41H,12,15-17H2,1-6H3,(H,36,40)/b29-22+.

What are the key properties of N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide?

N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide has a molecular weight of 562.71 g/mol, XLogP of 5.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide is sourced from PubChem (CID 155176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).