2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid

C41H36N3O4+ — CID 136654519

IUPAC2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid
SMILESCN1/C(=C/C=C2CCC(/C=C/C3=[N+](C)c4cc(C(=O)O)ccc4C3)=C2N(c2ccccc2)c2ccccc2)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C41H35N3O4/c1-42-35(23-29-15-17-31(40(45)46)25-37(29)42)21-19-27-13-14-28(20-22-36-24-30-16-18-32(41(47)48)26-38(30)43(36)2)39(27)44(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-12,15-22,25-26H,13-14,23-24H2,1-2H3,(H-,45,46,47,48)/p+1
InChIKeyVURYRCAXXYXSAI-UHFFFAOYSA-O
MW634.76 g/mol
LogP8.30
Rot. Bonds8

About 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid

2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid (PubChem CID 136654519) has the molecular formula C41H36N3O4+ and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid
PubChem CID136654519
Molecular FormulaC41H36N3O4+
Molecular Weight634.76 g/mol
Exact Mass634.27
IUPAC Name2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid
SMILESCN1/C(=C/C=C2CCC(/C=C/C3=[N+](C)c4cc(C(=O)O)ccc4C3)=C2N(c2ccccc2)c2ccccc2)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C41H35N3O4/c1-42-35(23-29-15-17-31(40(45)46)25-37(29)42)21-19-27-13-14-28(20-22-36-24-30-16-18-32(41(47)48)26-38(30)43(36)2)39(27)44(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-12,15-22,25-26H,13-14,23-24H2,1-2H3,(H-,45,46,47,48)/p+1
InChIKeyVURYRCAXXYXSAI-UHFFFAOYSA-O
XLogP8.30
TPSA84.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid (CID 136654519) is 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid is CN1/C(=C/C=C2CCC(/C=C/C3=[N+](C)c4cc(C(=O)O)ccc4C3)=C2N(c2ccccc2)c2ccccc2)Cc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The InChIKey is VURYRCAXXYXSAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H35N3O4/c1-42-35(23-29-15-17-31(40(45)46)25-37(29)42)21-19-27-13-14-28(20-22-36-24-30-16-18-32(41(47)48)26-38(30)43(36)2)39(27)44(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-12,15-22,25-26H,13-14,23-24H2,1-2H3,(H-,45,46,47,48)/p+1.
What are the key properties of 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid?
2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid has a molecular weight of 634.76 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid is sourced from PubChem (CID 136654519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).