4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

C33H31NO2 — CID 157498750

About 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 157498750) has the molecular formula C33H31NO2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 157498750
• Molecular Formula: C33H31NO2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.24
• IUPAC Name: 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC(C1=Cc2ccc3ccccc3c2C1(C)C)=C1C(=O)C(/C(C)=C2/Nc3ccccc3C2(C)C)=C1O
• InChI: InChI=1S/C33H31NO2/c1-18(24-17-21-16-15-20-11-7-8-12-22(20)28(21)32(24,3)4)26-29(35)27(30(26)36)19(2)31-33(5,6)23-13-9-10-14-25(23)34-31/h7-17,34-35H,1-6H3/b26-18?,31-19+
• InChIKey: SXANLYCUZZJERU-VTHMWULGSA-N
• XLogP: 7.90
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (CID 157498750) is 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is CC(C1=Cc2ccc3ccccc3c2C1(C)C)=C1C(=O)C(/C(C)=C2/Nc3ccccc3C2(C)C)=C1O.

What is the InChIKey of 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is SXANLYCUZZJERU-VTHMWULGSA-N. The full InChI is InChI=1S/C33H31NO2/c1-18(24-17-21-16-15-20-11-7-8-12-22(20)28(21)32(24,3)4)26-29(35)27(30(26)36)19(2)31-33(5,6)23-13-9-10-14-25(23)34-31/h7-17,34-35H,1-6H3/b26-18?,31-19+.

What are the key properties of 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 473.62 g/mol, XLogP of 7.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 157498750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).