(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C21H19Cl2N3O3 — CID 53304846

IUPAC(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESCOc1c(Cl)cc(Cl)cc1CN1C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19Cl2N3O3/c1-29-20-13(6-14(22)8-16(20)23)11-26-18(21(28)25-10-19(26)27)7-12-9-24-17-5-3-2-4-15(12)17/h2-6,8-9,18,24H,7,10-11H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyCCPCLVJTMNEWFI-SFHVURJKSA-N
MW432.31 g/mol
LogP3.55
Rot. Bonds5

About (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 53304846) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID53304846
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESCOc1c(Cl)cc(Cl)cc1CN1C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19Cl2N3O3/c1-29-20-13(6-14(22)8-16(20)23)11-26-18(21(28)25-10-19(26)27)7-12-9-24-17-5-3-2-4-15(12)17/h2-6,8-9,18,24H,7,10-11H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyCCPCLVJTMNEWFI-SFHVURJKSA-N
XLogP3.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.55
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-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304848
(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11177259
1-[(5-chloro-2-fluorophenyl)methyl]-6-propylpiperazine-2,5-dione
CID 103050932
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide
CID 129098562
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(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
(12S,15S,18S)-15-(4-aminobutyl)-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 129079497
(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
CID 153192010
6-ethyl-1-[(2-methoxy-5-methylphenyl)methyl]piperazine-2,5-dione
CID 64879658
3-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086589

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 53304846) is (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is COc1c(Cl)cc(Cl)cc1CN1C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is CCPCLVJTMNEWFI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-29-20-13(6-14(22)8-16(20)23)11-26-18(21(28)25-10-19(26)27)7-12-9-24-17-5-3-2-4-15(12)17/h2-6,8-9,18,24H,7,10-11H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 432.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 53304846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).