2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione

C24H18N2O4 — CID 23247888

IUPAC2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H18N2O4/c1-29-23-19(15-11-25-17-9-5-3-7-13(15)17)22(28)24(30-2)20(21(23)27)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3
InChIKeyIVPGMNQTDHNSBX-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.22
Rot. Bonds4

About 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione

2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 23247888) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID23247888
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H18N2O4/c1-29-23-19(15-11-25-17-9-5-3-7-13(15)17)22(28)24(30-2)20(21(23)27)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3
InChIKeyIVPGMNQTDHNSBX-UHFFFAOYSA-N
XLogP4.22
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
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-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 23247888) is 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is IVPGMNQTDHNSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-29-23-19(15-11-25-17-9-5-3-7-13(15)17)22(28)24(30-2)20(21(23)27)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3.
What are the key properties of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 398.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23247888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).