3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid

C33H30N2O6 — CID 139584265

IUPAC3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
SMILESCC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O
InChIInChI=1S/C33H30N2O6/c1-16(2)12-14-22-24(18-8-5-6-11-21(18)34-22)26-29(36)31(38)27(32(39)30(26)37)25-19-9-7-10-20(33(40)41)28(19)35-23(25)15-13-17(3)4/h5-13,34-36,39H,14-15H2,1-4H3,(H,40,41)
InChIKeyPIXWEIAVORPJGI-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.76
Rot. Bonds7

About 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid

3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid (PubChem CID 139584265) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
PubChem CID139584265
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
SMILESCC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O
InChIInChI=1S/C33H30N2O6/c1-16(2)12-14-22-24(18-8-5-6-11-21(18)34-22)26-29(36)31(38)27(32(39)30(26)37)25-19-9-7-10-20(33(40)41)28(19)35-23(25)15-13-17(3)4/h5-13,34-36,39H,14-15H2,1-4H3,(H,40,41)
InChIKeyPIXWEIAVORPJGI-UHFFFAOYSA-N
XLogP6.76
TPSA143.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid (CID 139584265) is 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid is CC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O.
What is the InChIKey of 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The InChIKey is PIXWEIAVORPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-16(2)12-14-22-24(18-8-5-6-11-21(18)34-22)26-29(36)31(38)27(32(39)30(26)37)25-19-9-7-10-20(33(40)41)28(19)35-23(25)15-13-17(3)4/h5-13,34-36,39H,14-15H2,1-4H3,(H,40,41).
What are the key properties of 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid has a molecular weight of 550.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dihydroxy-4-[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 139584265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).