3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C16H13NO4 — CID 22066099

IUPAC3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc2[nH]c(C)c(C3=C(O)C(=O)C=C(O)C3=O)c2c1
InChIInChI=1S/C16H13NO4/c1-7-3-4-10-9(5-7)13(8(2)17-10)14-15(20)11(18)6-12(19)16(14)21/h3-6,17-18,21H,1-2H3
InChIKeyFUZYMYOZBNSQQB-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.65
Rot. Bonds1

About 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 22066099) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID22066099
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc2[nH]c(C)c(C3=C(O)C(=O)C=C(O)C3=O)c2c1
InChIInChI=1S/C16H13NO4/c1-7-3-4-10-9(5-7)13(8(2)17-10)14-15(20)11(18)6-12(19)16(14)21/h3-6,17-18,21H,1-2H3
InChIKeyFUZYMYOZBNSQQB-UHFFFAOYSA-N
XLogP2.65
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 22066099) is 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is Cc1ccc2[nH]c(C)c(C3=C(O)C(=O)C=C(O)C3=O)c2c1.
What is the InChIKey of 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is FUZYMYOZBNSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-7-3-4-10-9(5-7)13(8(2)17-10)14-15(20)11(18)6-12(19)16(14)21/h3-6,17-18,21H,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 283.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).