1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine

C38H35N5 — CID 21454808

IUPAC1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine
SMILESCCN1c2nc(-c3ccccc3)c(-c3ccccc3)nc2N(CC)C1/C=C/c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C38H35N5/c1-4-42-33(26-25-31-30-23-15-16-24-32(30)41(3)36(31)29-21-13-8-14-22-29)43(5-2)38-37(42)39-34(27-17-9-6-10-18-27)35(40-38)28-19-11-7-12-20-28/h6-26,33H,4-5H2,1-3H3/b26-25+
InChIKeyAKKHTRJTSACREH-OCEACIFDSA-N
MW561.73 g/mol
LogP8.68
Rot. Bonds7

About 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine

1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine (PubChem CID 21454808) has the molecular formula C38H35N5 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine
PubChem CID21454808
Molecular FormulaC38H35N5
Molecular Weight561.73 g/mol
Exact Mass561.29
IUPAC Name1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine
SMILESCCN1c2nc(-c3ccccc3)c(-c3ccccc3)nc2N(CC)C1/C=C/c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C38H35N5/c1-4-42-33(26-25-31-30-23-15-16-24-32(30)41(3)36(31)29-21-13-8-14-22-29)43(5-2)38-37(42)39-34(27-17-9-6-10-18-27)35(40-38)28-19-11-7-12-20-28/h6-26,33H,4-5H2,1-3H3/b26-25+
InChIKeyAKKHTRJTSACREH-OCEACIFDSA-N
XLogP8.68
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine?
The IUPAC name of 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine (CID 21454808) is 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine.
What is the SMILES notation for 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine?
The canonical SMILES for 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine is CCN1c2nc(-c3ccccc3)c(-c3ccccc3)nc2N(CC)C1/C=C/c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine?
The InChIKey is AKKHTRJTSACREH-OCEACIFDSA-N. The full InChI is InChI=1S/C38H35N5/c1-4-42-33(26-25-31-30-23-15-16-24-32(30)41(3)36(31)29-21-13-8-14-22-29)43(5-2)38-37(42)39-34(27-17-9-6-10-18-27)35(40-38)28-19-11-7-12-20-28/h6-26,33H,4-5H2,1-3H3/b26-25+.
What are the key properties of 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine?
1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine has a molecular weight of 561.73 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]-5,6-diphenyl-2H-imidazo[4,5-b]pyrazine is sourced from PubChem (CID 21454808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).