4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C42H33N3O3 — CID 76790818

About 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 76790818) has the molecular formula C42H33N3O3 and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 76790818
• Molecular Formula: C42H33N3O3
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.25
• IUPAC Name: 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
• SMILES: O=C(O)C1=NN(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H33N3O3/c46-41-37(40(42(47)48)43-45(41)33-15-8-3-9-16-33)27-29-21-24-39-36(26-29)34-17-10-18-38(34)44(39)32-22-19-28(20-23-32)25-35(30-11-4-1-5-12-30)31-13-6-2-7-14-31/h1-9,11-16,19-27,34,38H,10,17-18H2,(H,47,48)
• InChIKey: VITXIVSXZDQUBO-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 76790818) is 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?

The InChIKey is VITXIVSXZDQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O3/c46-41-37(40(42(47)48)43-45(41)33-15-8-3-9-16-33)27-29-21-24-39-36(26-29)34-17-10-18-38(34)44(39)32-22-19-28(20-23-32)25-35(30-11-4-1-5-12-30)31-13-6-2-7-14-31/h1-9,11-16,19-27,34,38H,10,17-18H2,(H,47,48).

What are the key properties of 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?

4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 627.74 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 76790818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).