propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C31H38N4O4 — CID 173496535

About propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 173496535) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 173496535
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: C/N=C/C=C(N)c1c(-c2ccc(NC(=O)OC(C)C)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
• InChI: InChI=1S/C31H38N4O4/c1-20(2)38-31(36)34-22-9-7-21(8-10-22)30-29(27(32)13-16-33-3)26-12-11-25(39-24-14-17-37-18-15-24)19-28(26)35(30)23-5-4-6-23/h7-13,16,19-20,23-24H,4-6,14-15,17-18,32H2,1-3H3,(H,34,36)/b27-13?,33-16+
• InChIKey: BIKUPNLGASPVGY-HRCUGFLUSA-N
• XLogP: 6.55
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 173496535) is propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is C/N=C/C=C(N)c1c(-c2ccc(NC(=O)OC(C)C)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.

What is the InChIKey of propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is BIKUPNLGASPVGY-HRCUGFLUSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-20(2)38-31(36)34-22-9-7-21(8-10-22)30-29(27(32)13-16-33-3)26-12-11-25(39-24-14-17-37-18-15-24)19-28(26)35(30)23-5-4-6-23/h7-13,16,19-20,23-24H,4-6,14-15,17-18,32H2,1-3H3,(H,34,36)/b27-13?,33-16+.

What are the key properties of propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-(1-amino-3-methyliminoprop-1-enyl)-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 173496535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).