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

C32H30N2O4 — CID 10074924

IUPAC2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCc1cccc2c(C3=C(O)C(=O)C(c4c[nH]c5c(CC=C(C)C)cccc45)=C(O)C3=O)c[nH]c12
InChIInChI=1S/C32H30N2O4/c1-17(2)11-13-19-7-5-9-21-23(15-33-27(19)21)25-29(35)31(37)26(32(38)30(25)36)24-16-34-28-20(14-12-18(3)4)8-6-10-22(24)28/h5-12,15-16,33-35,38H,13-14H2,1-4H3
InChIKeyAMZKVINNBFTKME-UHFFFAOYSA-N
MW506.60 g/mol
LogP7.06
Rot. Bonds6

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

2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10074924) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10074924
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCc1cccc2c(C3=C(O)C(=O)C(c4c[nH]c5c(CC=C(C)C)cccc45)=C(O)C3=O)c[nH]c12
InChIInChI=1S/C32H30N2O4/c1-17(2)11-13-19-7-5-9-21-23(15-33-27(19)21)25-29(35)31(37)26(32(38)30(25)36)24-16-34-28-20(14-12-18(3)4)8-6-10-22(24)28/h5-12,15-16,33-35,38H,13-14H2,1-4H3
InChIKeyAMZKVINNBFTKME-UHFFFAOYSA-N
XLogP7.06
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 ≤ 57.06
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[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 10074924) is 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCc1cccc2c(C3=C(O)C(=O)C(c4c[nH]c5c(CC=C(C)C)cccc45)=C(O)C3=O)c[nH]c12.
What is the InChIKey of 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AMZKVINNBFTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-17(2)11-13-19-7-5-9-21-23(15-33-27(19)21)25-29(35)31(37)26(32(38)30(25)36)24-16-34-28-20(14-12-18(3)4)8-6-10-22(24)28/h5-12,15-16,33-35,38H,13-14H2,1-4H3.
What are the key properties of 2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3,6-bis[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 506.60 g/mol, XLogP of 7.06, 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[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10074924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).