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

C26H21Cl2N3O3 — CID 53304990

IUPAC(6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H21Cl2N3O3/c27-21-10-9-19(12-22(21)28)34-18-7-5-16(6-8-18)15-31-24(26(33)30-14-25(31)32)11-17-13-29-23-4-2-1-3-20(17)23/h1-10,12-13,24,29H,11,14-15H2,(H,30,33)/t24-/m1/s1
InChIKeyLVWXIVHAYDDCJY-XMMPIXPASA-N
MW494.38 g/mol
LogP5.34
Rot. Bonds6

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

(6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 53304990) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID53304990
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name(6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H21Cl2N3O3/c27-21-10-9-19(12-22(21)28)34-18-7-5-16(6-8-18)15-31-24(26(33)30-14-25(31)32)11-17-13-29-23-4-2-1-3-20(17)23/h1-10,12-13,24,29H,11,14-15H2,(H,30,33)/t24-/m1/s1
InChIKeyLVWXIVHAYDDCJY-XMMPIXPASA-N
XLogP5.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione with MolForge

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Related Compounds

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1H-indole-3-carboxamide
CID 59295939
N alpha-amidino-Tyr(Me)-Pro-Trp-p-Cl-Phe-NH2
CID 44428304
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 2450094
Ethyl 2-[2-(4-chlorophenoxy)acetylamino]-3-indol-3-ylpropanoate
CID 4140463
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 9438182
N-[1-{[Acetyl-(4-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 10506929
N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-p-Cl-Phe-NH2
CID 16721068
H-Tyr(Bn)-Ala-Trp-NHBn
CID 16735235
H-Tyr(Bn)-Leu-Trp-NHBuNH2
CID 16736372
H-Tyr(Bn)-Lys-Trp-NHBn
CID 16736780
PhOAc-Phe(4-Cl)-Phe-Arg-Trp-NH2
CID 44394787
(6S)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53248780

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 53304990) is (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1NCC(=O)N(Cc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is LVWXIVHAYDDCJY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c27-21-10-9-19(12-22(21)28)34-18-7-5-16(6-8-18)15-31-24(26(33)30-14-25(31)32)11-17-13-29-23-4-2-1-3-20(17)23/h1-10,12-13,24,29H,11,14-15H2,(H,30,33)/t24-/m1/s1.
What are the key properties of (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 494.38 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 53304990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).