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

C32H30N2O4 — CID 3013165

IUPAC2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(C(C)(C)C=C)[nH]c3ccccc23)=C(O)C1=O
InChIInChI=1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3
InChIKeyHJSNPRGJVAICCM-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.97
Rot. Bonds6

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

2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 3013165) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID3013165
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(C(C)(C)C=C)[nH]c3ccccc23)=C(O)C1=O
InChIInChI=1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3
InChIKeyHJSNPRGJVAICCM-UHFFFAOYSA-N
XLogP6.97
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.97
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 3013165) is 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(C(C)(C)C=C)[nH]c3ccccc23)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HJSNPRGJVAICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3.
What are the key properties of 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 506.60 g/mol, XLogP of 6.97, 6 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-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3013165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).