2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione

C32H33NO2 — CID 155448375

About 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 155448375) has the molecular formula C32H33NO2 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 155448375
• Molecular Formula: C32H33NO2
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.25
• IUPAC Name: 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC(C)N1/C(=C/C=C2C(=O)c3cc4ccccc4cc3C2=O)C(C)(C)c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C32H33NO2/c1-19(2)33-27-14-12-22(31(3,4)5)18-26(27)32(6,7)28(33)15-13-23-29(34)24-16-20-10-8-9-11-21(20)17-25(24)30(23)35/h8-19H,1-7H3/b28-15+
• InChIKey: XPPJBSPXZWDRTK-RWPZCVJISA-N
• XLogP: 7.53
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione (CID 155448375) is 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)N1/C(=C/C=C2C(=O)c3cc4ccccc4cc3C2=O)C(C)(C)c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is XPPJBSPXZWDRTK-RWPZCVJISA-N. The full InChI is InChI=1S/C32H33NO2/c1-19(2)33-27-14-12-22(31(3,4)5)18-26(27)32(6,7)28(33)15-13-23-29(34)24-16-20-10-8-9-11-21(20)17-25(24)30(23)35/h8-19H,1-7H3/b28-15+.

What are the key properties of 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 463.62 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 155448375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).