methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate

C25H22N2O2 — CID 157038008

IUPACmethyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
SMILESC=C/C=C(\C=C)Cn1cc2c3cc(C(=O)OC)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C25H22N2O2/c1-4-9-18(5-2)15-26-16-22-21-14-19(25(28)29-3)12-13-23(21)27(24(22)17-26)20-10-7-6-8-11-20/h4-14,16-17H,1-2,15H2,3H3/b18-9+
InChIKeyYEZJGQWPZONLJS-GIJQJNRQSA-N
MW382.46 g/mol
LogP5.67
Rot. Bonds6

About methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate

methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate (PubChem CID 157038008) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
PubChem CID157038008
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
SMILESC=C/C=C(\C=C)Cn1cc2c3cc(C(=O)OC)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C25H22N2O2/c1-4-9-18(5-2)15-26-16-22-21-14-19(25(28)29-3)12-13-23(21)27(24(22)17-26)20-10-7-6-8-11-20/h4-14,16-17H,1-2,15H2,3H3/b18-9+
InChIKeyYEZJGQWPZONLJS-GIJQJNRQSA-N
XLogP5.67
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate (CID 157038008) is methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate is C=C/C=C(\C=C)Cn1cc2c3cc(C(=O)OC)ccc3n(-c3ccccc3)c2c1.
What is the InChIKey of methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The InChIKey is YEZJGQWPZONLJS-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-4-9-18(5-2)15-26-16-22-21-14-19(25(28)29-3)12-13-23(21)27(24(22)17-26)20-10-7-6-8-11-20/h4-14,16-17H,1-2,15H2,3H3/b18-9+.
What are the key properties of methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 157038008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).