propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate

C27H32N6O3 — CID 143509789

About propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate (PubChem CID 143509789) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate
• PubChem CID: 143509789
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCN/N=C\N)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C27H32N6O3/c1-18(2)36-27(34)32-20-9-7-19(8-10-20)26-24(16-28)23-12-11-22(35-14-4-13-30-31-17-29)15-25(23)33(26)21-5-3-6-21/h7-12,15,17-18,21,30H,3-6,13-14H2,1-2H3,(H2,29,31)(H,32,34)
• InChIKey: ZOKHLHVSVXVWQK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 126.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate (CID 143509789) is propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCN/N=C\N)cc3n2C2CCC2)cc1.

What is the InChIKey of propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate?

The InChIKey is ZOKHLHVSVXVWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18(2)36-27(34)32-20-9-7-19(8-10-20)26-24(16-28)23-12-11-22(35-14-4-13-30-31-17-29)15-25(23)33(26)21-5-3-6-21/h7-12,15,17-18,21,30H,3-6,13-14H2,1-2H3,(H2,29,31)(H,32,34).

What are the key properties of propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 143509789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).