N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C45H49N3 — CID 129090007

About N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 129090007) has the molecular formula C45H49N3 and a molecular weight of 631.91 g/mol. Its IUPAC name is N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• PubChem CID: 129090007
• Molecular Formula: C45H49N3
• Molecular Weight: 631.91 g/mol
• Exact Mass: 631.39
• IUPAC Name: N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/C3N(CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C45H49N3/c1-7-46-39-25-17-15-23-37(39)44(3,4)41(46)31-29-33-27-28-34(30-32-42-45(5,6)38-24-16-18-26-40(38)47(42)8-2)43(33)48(35-19-11-9-12-20-35)36-21-13-10-14-22-36/h9-26,29-32,41H,7-8,27-28H2,1-6H3/b31-29+,34-30+,42-32+
• InChIKey: GLOIBIKSBKJGBH-JKBVDQFESA-N
• XLogP: 11.24
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.91
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The IUPAC name of N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 129090007) is N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

What is the SMILES notation for N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The canonical SMILES for N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCN1/C(=C/C=C2\CCC(/C=C/C3N(CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The InChIKey is GLOIBIKSBKJGBH-JKBVDQFESA-N. The full InChI is InChI=1S/C45H49N3/c1-7-46-39-25-17-15-23-37(39)44(3,4)41(46)31-29-33-27-28-34(30-32-42-45(5,6)38-24-16-18-26-40(38)47(42)8-2)43(33)48(35-19-11-9-12-20-35)36-21-13-10-14-22-36/h9-26,29-32,41H,7-8,27-28H2,1-6H3/b31-29+,34-30+,42-32+.

What are the key properties of N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 631.91 g/mol, XLogP of 11.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 129090007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).