2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

C29H26N2O4 — CID 71440488

IUPAC2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C1=O
InChIInChI=1S/C29H26N2O4/c1-16(2)12-13-17-8-7-10-19-21(15-31-25(17)19)24-27(33)28(34-3)23(26(32)29(24)35-4)20-14-30-22-11-6-5-9-18(20)22/h5-12,14-15,30-31H,13H2,1-4H3
InChIKeyFABIJJMKSJBJCJ-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.72
Rot. Bonds6

About 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 71440488) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID71440488
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C1=O
InChIInChI=1S/C29H26N2O4/c1-16(2)12-13-17-8-7-10-19-21(15-31-25(17)19)24-27(33)28(34-3)23(26(32)29(24)35-4)20-14-30-22-11-6-5-9-18(20)22/h5-12,14-15,30-31H,13H2,1-4H3
InChIKeyFABIJJMKSJBJCJ-UHFFFAOYSA-N
XLogP5.72
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 71440488) is 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C1=O.
What is the InChIKey of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FABIJJMKSJBJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-16(2)12-13-17-8-7-10-19-21(15-31-25(17)19)24-27(33)28(34-3)23(26(32)29(24)35-4)20-14-30-22-11-6-5-9-18(20)22/h5-12,14-15,30-31H,13H2,1-4H3.
What are the key properties of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 466.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71440488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).