(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid

C33H31N4O5+ — CID 177096768

IUPAC(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
SMILESCN1/C(=C\C2=C(C(=C=N)C#N)C(CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C33H30N4O5/c1-32(2)22-11-17(30(39)40)7-9-24(22)36(5)26(32)13-20-28(19(15-34)16-35)21(29(20)38)14-27-33(3,4)23-12-18(31(41)42)8-10-25(23)37(27)6/h7-13,21,34H,14H2,1-6H3,(H-,39,40,41,42)/p+1/b26-13-
InChIKeyWDPZUAPHCHVYGC-ZMFRSBBQSA-O
MW563.63 g/mol
LogP4.98
Rot. Bonds6

About (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid

(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid (PubChem CID 177096768) has the molecular formula C33H31N4O5+ and a molecular weight of 563.63 g/mol. Its IUPAC name is (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
PubChem CID177096768
Molecular FormulaC33H31N4O5+
Molecular Weight563.63 g/mol
Exact Mass563.23
IUPAC Name(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
SMILESCN1/C(=C\C2=C(C(=C=N)C#N)C(CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C33H30N4O5/c1-32(2)22-11-17(30(39)40)7-9-24(22)36(5)26(32)13-20-28(19(15-34)16-35)21(29(20)38)14-27-33(3,4)23-12-18(31(41)42)8-10-25(23)37(27)6/h7-13,21,34H,14H2,1-6H3,(H-,39,40,41,42)/p+1/b26-13-
InChIKeyWDPZUAPHCHVYGC-ZMFRSBBQSA-O
XLogP4.98
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?
The IUPAC name of (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid (CID 177096768) is (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid is CN1/C(=C\C2=C(C(=C=N)C#N)C(CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?
The InChIKey is WDPZUAPHCHVYGC-ZMFRSBBQSA-O. The full InChI is InChI=1S/C33H30N4O5/c1-32(2)22-11-17(30(39)40)7-9-24(22)36(5)26(32)13-20-28(19(15-34)16-35)21(29(20)38)14-27-33(3,4)23-12-18(31(41)42)8-10-25(23)37(27)6/h7-13,21,34H,14H2,1-6H3,(H-,39,40,41,42)/p+1/b26-13-.
What are the key properties of (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?
(2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid has a molecular weight of 563.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 177096768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).