2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

C34H34N2O4 — CID 70130053

IUPAC2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CCC=C(C)C)[nH]c3ccccc23)=C(O)C1=O
InChIInChI=1S/C34H34N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,11-16,35-37,40H,9-10,17-18H2,1-4H3
InChIKeySADPLGVYBIBGFP-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.84
Rot. Bonds8

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

2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 70130053) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID70130053
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CCC=C(C)C)[nH]c3ccccc23)=C(O)C1=O
InChIInChI=1S/C34H34N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,11-16,35-37,40H,9-10,17-18H2,1-4H3
InChIKeySADPLGVYBIBGFP-UHFFFAOYSA-N
XLogP7.84
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.84
H-Bond Donors ≤ 54
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

2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one
CID 170453548
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
2-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1H-quinolin-4-one
CID 90901509
2-(3,7-dimethylocta-2,6-dienyl)-1H-quinolin-4-one
CID 90993650
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
N-[3-(3-phenyl-1H-indol-2-yl)propyl]acetamide
CID 71418732
3-bromo-4-(2-ethyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11688308
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
3-hydroxy-2-octyl-1H-quinolin-4-one
CID 50915414
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10168185

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 70130053) is 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CCC=C(C)C)[nH]c3ccccc23)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SADPLGVYBIBGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,11-16,35-37,40H,9-10,17-18H2,1-4H3.
What are the key properties of 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 534.66 g/mol, XLogP of 7.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3,6-bis[2-(4-methylpent-3-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70130053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).