(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C26H22ClN3O3 — CID 53304848

IUPAC(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m0/s1
InChIKeyZPWAIZHOHKVSOG-DEOSSOPVSA-N
MW459.93 g/mol
LogP4.68
Rot. Bonds6

About (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 53304848) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID53304848
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m0/s1
InChIKeyZPWAIZHOHKVSOG-DEOSSOPVSA-N
XLogP4.68
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-[(4-chlorophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304686
(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304846
3-[2-[4-(3-chlorophenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 21428727
(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11177259
(E)-N-hydroxy-3-[4-[[5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 20579458
N-hydroxy-4-[[(2S)-2-(1H-indol-3-ylmethyl)-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 16661457
N-hydroxy-4-[[2-(1H-indol-3-ylmethyl)-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 73301337
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
3-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086589
(12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
CID 129098770
(3-chlorophenyl)-[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 113086444
3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 10153413

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 53304848) is (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is ZPWAIZHOHKVSOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m0/s1.
What are the key properties of (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 459.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 53304848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).