2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid

C25H24N2O2 — CID 157037004

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid
SMILESC=C/C=C(\C=C)Cn1cc2c3cc(C(=O)O)ccc3n(C(/C=C\C)=C/C=C)c2c1
InChIInChI=1S/C25H24N2O2/c1-5-9-18(8-4)15-26-16-22-21-14-19(25(28)29)12-13-23(21)27(24(22)17-26)20(10-6-2)11-7-3/h5-14,16-17H,1-2,4,15H2,3H3,(H,28,29)/b11-7-,18-9+,20-10+
InChIKeyXEMVZKNXGJINOK-UQICCZHFSA-N
MW384.48 g/mol
LogP6.20
Rot. Bonds8

About 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid

2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037004) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037004
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid
SMILESC=C/C=C(\C=C)Cn1cc2c3cc(C(=O)O)ccc3n(C(/C=C\C)=C/C=C)c2c1
InChIInChI=1S/C25H24N2O2/c1-5-9-18(8-4)15-26-16-22-21-14-19(25(28)29)12-13-23(21)27(24(22)17-26)20(10-6-2)11-7-3/h5-14,16-17H,1-2,4,15H2,3H3,(H,28,29)/b11-7-,18-9+,20-10+
InChIKeyXEMVZKNXGJINOK-UQICCZHFSA-N
XLogP6.20
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid (CID 157037004) is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid is C=C/C=C(\C=C)Cn1cc2c3cc(C(=O)O)ccc3n(C(/C=C\C)=C/C=C)c2c1.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is XEMVZKNXGJINOK-UQICCZHFSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-5-9-18(8-4)15-26-16-22-21-14-19(25(28)29)12-13-23(21)27(24(22)17-26)20(10-6-2)11-7-3/h5-14,16-17H,1-2,4,15H2,3H3,(H,28,29)/b11-7-,18-9+,20-10+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid?
2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).