2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde

C38H43N3O5 — CID 71494044

IUPAC2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(C[C@@H](C)C=C[C@H]2CCc2c(O)cc(CC=C(C)C)c(O)c2C=O)NC1=O
InChIInChI=1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/b31-19-/t23-,25-,38-/m0/s1
InChIKeyDLAMKANDEMZUSS-YTWHOIKUSA-N
MW621.78 g/mol
LogP6.53
Rot. Bonds9

About 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde

2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde (PubChem CID 71494044) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde.

Molecular Properties

Compound Name2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
PubChem CID71494044
Molecular FormulaC38H43N3O5
Molecular Weight621.78 g/mol
Exact Mass621.32
IUPAC Name2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(C[C@@H](C)C=C[C@H]2CCc2c(O)cc(CC=C(C)C)c(O)c2C=O)NC1=O
InChIInChI=1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/b31-19-/t23-,25-,38-/m0/s1
InChIKeyDLAMKANDEMZUSS-YTWHOIKUSA-N
XLogP6.53
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?
The IUPAC name of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde (CID 71494044) is 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde.
What is the SMILES notation for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?
The canonical SMILES for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde is C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(C[C@@H](C)C=C[C@H]2CCc2c(O)cc(CC=C(C)C)c(O)c2C=O)NC1=O.
What is the InChIKey of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?
The InChIKey is DLAMKANDEMZUSS-YTWHOIKUSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/b31-19-/t23-,25-,38-/m0/s1.
What are the key properties of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?
2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde has a molecular weight of 621.78 g/mol, XLogP of 6.53, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde is sourced from PubChem (CID 71494044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).