2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

C34H34N2O4 — CID 10792414

IUPAC2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C)(C)n1cc(CC2=C(O)C(=O)C(Cc3cn(C(C)(C)C=C)c4ccccc34)=C(O)C2=O)c2ccccc21
InChIInChI=1S/C34H34N2O4/c1-7-33(3,4)35-19-21(23-13-9-11-15-27(23)35)17-25-29(37)31(39)26(32(40)30(25)38)18-22-20-36(34(5,6)8-2)28-16-12-10-14-24(22)28/h7-16,19-20,37,40H,1-2,17-18H2,3-6H3
InChIKeyIEKPQBUQALXCQO-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.00
Rot. Bonds8

About 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10792414) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10792414
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C)(C)n1cc(CC2=C(O)C(=O)C(Cc3cn(C(C)(C)C=C)c4ccccc34)=C(O)C2=O)c2ccccc21
InChIInChI=1S/C34H34N2O4/c1-7-33(3,4)35-19-21(23-13-9-11-15-27(23)35)17-25-29(37)31(39)26(32(40)30(25)38)18-22-20-36(34(5,6)8-2)28-16-12-10-14-24(22)28/h7-16,19-20,37,40H,1-2,17-18H2,3-6H3
InChIKeyIEKPQBUQALXCQO-UHFFFAOYSA-N
XLogP7.00
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 10792414) is 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is C=CC(C)(C)n1cc(CC2=C(O)C(=O)C(Cc3cn(C(C)(C)C=C)c4ccccc34)=C(O)C2=O)c2ccccc21.
What is the InChIKey of 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IEKPQBUQALXCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-7-33(3,4)35-19-21(23-13-9-11-15-27(23)35)17-25-29(37)31(39)26(32(40)30(25)38)18-22-20-36(34(5,6)8-2)28-16-12-10-14-24(22)28/h7-16,19-20,37,40H,1-2,17-18H2,3-6H3.
What are the key properties of 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 534.66 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3,6-bis[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10792414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).