2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

C22H17NO4 — CID 11810495

IUPAC2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccccc1Cc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12
InChIInChI=1S/C22H17NO4/c1-12-5-2-3-6-13(12)9-14-7-4-8-15-16(11-23-20(14)15)19-21(26)17(24)10-18(25)22(19)27/h2-8,10-11,23-24,27H,9H2,1H3
InChIKeyJOMQWYVUSLQPOS-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.93
Rot. Bonds3

About 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11810495) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11810495
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccccc1Cc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12
InChIInChI=1S/C22H17NO4/c1-12-5-2-3-6-13(12)9-14-7-4-8-15-16(11-23-20(14)15)19-21(26)17(24)10-18(25)22(19)27/h2-8,10-11,23-24,27H,9H2,1H3
InChIKeyJOMQWYVUSLQPOS-UHFFFAOYSA-N
XLogP3.93
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.93
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 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione (CID 11810495) is 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is Cc1ccccc1Cc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12.
What is the InChIKey of 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JOMQWYVUSLQPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-12-5-2-3-6-13(12)9-14-7-4-8-15-16(11-23-20(14)15)19-21(26)17(24)10-18(25)22(19)27/h2-8,10-11,23-24,27H,9H2,1H3.
What are the key properties of 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 359.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-[7-[(2-methylphenyl)methyl]-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11810495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).