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

C32H30N2O3 — CID 11317825

IUPAC5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(CC=C(C)C)=C(c2c[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3
InChIKeyNBSHFMWBYVHWNG-UHFFFAOYSA-N
MW490.60 g/mol
LogP7.34
Rot. Bonds6

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

5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 11317825) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione
PubChem CID11317825
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(CC=C(C)C)=C(c2c[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3
InChIKeyNBSHFMWBYVHWNG-UHFFFAOYSA-N
XLogP7.34
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione (CID 11317825) is 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(CC=C(C)C)=C(c2c[nH]c3ccccc23)C(=O)C1=O.
What is the InChIKey of 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is NBSHFMWBYVHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3.
What are the key properties of 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione?
5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 490.60 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11317825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).