(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione

C42H40N6O4 — CID 71480278

IUPAC(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2n(c1=O)CCC=2C1=c2c(=O)[nH]/c(=C\c3c(C(C)(C)C=C)[nH]c4ccccc34)c(=O)n2CC1
InChIInChI=1S/C42H40N6O4/c1-7-41(3,4)35-27(23-13-9-11-15-29(23)43-35)21-31-39(51)47-19-17-25(33(47)37(49)45-31)26-18-20-48-34(26)38(50)46-32(40(48)52)22-28-24-14-10-12-16-30(24)44-36(28)42(5,6)8-2/h7-16,21-22,43-44H,1-2,17-20H2,3-6H3,(H,45,49)(H,46,50)/b31-21-,32-22-
InChIKeyPGXKQZMVWMPSQA-RYJWMXFHSA-N
MW692.82 g/mol
LogP2.74
Rot. Bonds7

About (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione

(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 71480278) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID71480278
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2n(c1=O)CCC=2C1=c2c(=O)[nH]/c(=C\c3c(C(C)(C)C=C)[nH]c4ccccc34)c(=O)n2CC1
InChIInChI=1S/C42H40N6O4/c1-7-41(3,4)35-27(23-13-9-11-15-29(23)43-35)21-31-39(51)47-19-17-25(33(47)37(49)45-31)26-18-20-48-34(26)38(50)46-32(40(48)52)22-28-24-14-10-12-16-30(24)44-36(28)42(5,6)8-2/h7-16,21-22,43-44H,1-2,17-20H2,3-6H3,(H,45,49)(H,46,50)/b31-21-,32-22-
InChIKeyPGXKQZMVWMPSQA-RYJWMXFHSA-N
XLogP2.74
TPSA141.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.82
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 71480278) is (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2n(c1=O)CCC=2C1=c2c(=O)[nH]/c(=C\c3c(C(C)(C)C=C)[nH]c4ccccc34)c(=O)n2CC1.
What is the InChIKey of (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is PGXKQZMVWMPSQA-RYJWMXFHSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-7-41(3,4)35-27(23-13-9-11-15-29(23)43-35)21-31-39(51)47-19-17-25(33(47)37(49)45-31)26-18-20-48-34(26)38(50)46-32(40(48)52)22-28-24-14-10-12-16-30(24)44-36(28)42(5,6)8-2/h7-16,21-22,43-44H,1-2,17-20H2,3-6H3,(H,45,49)(H,46,50)/b31-21-,32-22-.
What are the key properties of (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 692.82 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 71480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).