ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine

C29H36N2 — CID 143756614

About ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine

ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine (PubChem CID 143756614) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine.

Molecular Properties

• Compound Name: ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine
• PubChem CID: 143756614
• Molecular Formula: C29H36N2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.29
• IUPAC Name: ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine
• SMILES: C/C=C(\C=N\CC)C1=CN=C2C(C(C)C3=c4ccccc4=CC(C)C3)=CC=CC12.CC
• InChI: InChI=1S/C27H30N2.C2H6/c1-5-20(16-28-6-2)26-17-29-27-22(12-9-13-24(26)27)19(4)25-15-18(3)14-21-10-7-8-11-23(21)25;1-2/h5,7-14,16-19,24H,6,15H2,1-4H3;1-2H3/b20-5+,28-16+
• InChIKey: VYLOYUZZAQLPCZ-OVQXAKHOSA-N
• XLogP: 5.81
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine?

The IUPAC name of ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine (CID 143756614) is ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine.

What is the SMILES notation for ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine?

The canonical SMILES for ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine is C/C=C(\C=N\CC)C1=CN=C2C(C(C)C3=c4ccccc4=CC(C)C3)=CC=CC12.CC.

What is the InChIKey of ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine?

The InChIKey is VYLOYUZZAQLPCZ-OVQXAKHOSA-N. The full InChI is InChI=1S/C27H30N2.C2H6/c1-5-20(16-28-6-2)26-17-29-27-22(12-9-13-24(26)27)19(4)25-15-18(3)14-21-10-7-8-11-23(21)25;1-2/h5,7-14,16-19,24H,6,15H2,1-4H3;1-2H3/b20-5+,28-16+;.

What are the key properties of ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine?

ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine has a molecular weight of 412.62 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine is sourced from PubChem (CID 143756614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).