4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid

C32H30N2O5 — CID 135443364

IUPAC4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1-c1c(C(=O)O)oc(C(=O)c2c[nH]c3c(CC=C(C)C)cccc23)c1O
InChIInChI=1S/C32H30N2O5/c1-6-32(4,5)30-23(20-11-7-8-13-22(20)34-30)24-27(36)29(39-28(24)31(37)38)26(35)21-16-33-25-18(15-14-17(2)3)10-9-12-19(21)25/h6-14,16,33-34,36H,1,15H2,2-5H3,(H,37,38)
InChIKeyIVZPNNXDHVCALF-UHFFFAOYSA-N
MW522.60 g/mol
LogP7.52
Rot. Bonds8

About 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid

4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid (PubChem CID 135443364) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid
PubChem CID135443364
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1-c1c(C(=O)O)oc(C(=O)c2c[nH]c3c(CC=C(C)C)cccc23)c1O
InChIInChI=1S/C32H30N2O5/c1-6-32(4,5)30-23(20-11-7-8-13-22(20)34-30)24-27(36)29(39-28(24)31(37)38)26(35)21-16-33-25-18(15-14-17(2)3)10-9-12-19(21)25/h6-14,16,33-34,36H,1,15H2,2-5H3,(H,37,38)
InChIKeyIVZPNNXDHVCALF-UHFFFAOYSA-N
XLogP7.52
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid (CID 135443364) is 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid is C=CC(C)(C)c1[nH]c2ccccc2c1-c1c(C(=O)O)oc(C(=O)c2c[nH]c3c(CC=C(C)C)cccc23)c1O.
What is the InChIKey of 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid?
The InChIKey is IVZPNNXDHVCALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-6-32(4,5)30-23(20-11-7-8-13-22(20)34-30)24-27(36)29(39-28(24)31(37)38)26(35)21-16-33-25-18(15-14-17(2)3)10-9-12-19(21)25/h6-14,16,33-34,36H,1,15H2,2-5H3,(H,37,38).
What are the key properties of 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid?
4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid has a molecular weight of 522.60 g/mol, XLogP of 7.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[7-(3-methylbut-2-enyl)-1H-indole-3-carbonyl]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]furan-2-carboxylic acid is sourced from PubChem (CID 135443364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).