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

C29H26N2O4 — CID 163052948

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

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

2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 163052948) 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-[2-(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-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID163052948
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(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(CC=C(C)C)[nH]c3ccccc23)C1=O
InChIInChI=1S/C29H26N2O4/c1-16(2)13-14-22-23(18-10-6-8-12-21(18)31-22)25-27(33)28(34-3)24(26(32)29(25)35-4)19-15-30-20-11-7-5-9-17(19)20/h5-13,15,30-31H,14H2,1-4H3
InChIKeyLGEPKSYEXWTAFR-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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Related Compounds

5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione
CID 11317825
2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 70130053
2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10168185
2-(1H-indol-3-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 11674379
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 68745358
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
2-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1H-quinolin-4-one
CID 90901509
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
CID 145482206
1-(1H-indol-3-yl)-7-methoxynaphthalen-2-ol
CID 142739880
(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 135015723

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(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-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 163052948) is 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(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-[2-(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-[2-(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(CC=C(C)C)[nH]c3ccccc23)C1=O.
What is the InChIKey of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LGEPKSYEXWTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-16(2)13-14-22-23(18-10-6-8-12-21(18)31-22)25-27(33)28(34-3)24(26(32)29(25)35-4)19-15-30-20-11-7-5-9-17(19)20/h5-13,15,30-31H,14H2,1-4H3.
What are the key properties of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(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-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163052948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).