3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one

C32H30N2O4 — CID 135518964

IUPAC3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(/C=C2\C=Nc3c(CC=C(C)C)cccc32)oc(=O)c1O
InChIInChI=1S/C32H30N2O4/c1-6-32(4,5)30-25(22-11-7-8-13-23(22)34-30)26-28(35)24(38-31(37)29(26)36)16-20-17-33-27-19(15-14-18(2)3)10-9-12-21(20)27/h6-14,16-17,34-36H,1,15H2,2-5H3/b20-16+
InChIKeyXLLBGAUMDZYEET-CAPFRKAQSA-N
MW506.60 g/mol
LogP7.43
Rot. Bonds6

About 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one

3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one (PubChem CID 135518964) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one
PubChem CID135518964
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(/C=C2\C=Nc3c(CC=C(C)C)cccc32)oc(=O)c1O
InChIInChI=1S/C32H30N2O4/c1-6-32(4,5)30-25(22-11-7-8-13-23(22)34-30)26-28(35)24(38-31(37)29(26)36)16-20-17-33-27-19(15-14-18(2)3)10-9-12-21(20)27/h6-14,16-17,34-36H,1,15H2,2-5H3/b20-16+
InChIKeyXLLBGAUMDZYEET-CAPFRKAQSA-N
XLogP7.43
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one?
The IUPAC name of 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one (CID 135518964) is 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one.
What is the SMILES notation for 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one?
The canonical SMILES for 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one is C=CC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(/C=C2\C=Nc3c(CC=C(C)C)cccc32)oc(=O)c1O.
What is the InChIKey of 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one?
The InChIKey is XLLBGAUMDZYEET-CAPFRKAQSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-6-32(4,5)30-25(22-11-7-8-13-23(22)34-30)26-28(35)24(38-31(37)29(26)36)16-20-17-33-27-19(15-14-18(2)3)10-9-12-21(20)27/h6-14,16-17,34-36H,1,15H2,2-5H3/b20-16+.
What are the key properties of 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one?
3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one has a molecular weight of 506.60 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[(Z)-[7-(3-methylbut-2-enyl)indol-3-ylidene]methyl]pyran-2-one is sourced from PubChem (CID 135518964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).