(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

C32H36N4O2 — CID 100990554

IUPAC(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2cn(C(C)(C)C=C)c3ccccc23)NC1=O
InChIInChI=1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyCSKRCVQJKJFWGN-UIOOFZCWSA-N
MW508.67 g/mol
LogP5.28
Rot. Bonds8

About (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione (PubChem CID 100990554) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
PubChem CID100990554
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2cn(C(C)(C)C=C)c3ccccc23)NC1=O
InChIInChI=1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyCSKRCVQJKJFWGN-UIOOFZCWSA-N
XLogP5.28
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione (CID 100990554) is (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2cn(C(C)(C)C=C)c3ccccc23)NC1=O.
What is the InChIKey of (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The InChIKey is CSKRCVQJKJFWGN-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1.
What are the key properties of (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione has a molecular weight of 508.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 100990554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).