(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione

C23H25N3O4 — CID 11177259

IUPAC(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](C)NC(=O)[C@@H]2Cc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C23H25N3O4/c1-14-23(28)26(13-15-8-9-17(29-2)11-21(15)30-3)20(22(27)25-14)10-16-12-24-19-7-5-4-6-18(16)19/h4-9,11-12,14,20,24H,10,13H2,1-3H3,(H,25,27)/t14-,20-/m0/s1
InChIKeySGVUCCXCMJRQGS-XOBRGWDASA-N
MW407.47 g/mol
LogP2.64
Rot. Bonds6

About (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione

(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione (PubChem CID 11177259) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
PubChem CID11177259
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](C)NC(=O)[C@@H]2Cc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C23H25N3O4/c1-14-23(28)26(13-15-8-9-17(29-2)11-21(15)30-3)20(22(27)25-14)10-16-12-24-19-7-5-4-6-18(16)19/h4-9,11-12,14,20,24H,10,13H2,1-3H3,(H,25,27)/t14-,20-/m0/s1
InChIKeySGVUCCXCMJRQGS-XOBRGWDASA-N
XLogP2.64
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione with MolForge

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Related Compounds

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 33078129
(6S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304846
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
CID 45218347
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
3-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 17411657
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
3-[(2,4-dimethoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 56771696
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
1-(2,5-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42952582

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione (CID 11177259) is (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione is COc1ccc(CN2C(=O)[C@H](C)NC(=O)[C@@H]2Cc2c[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is SGVUCCXCMJRQGS-XOBRGWDASA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-23(28)26(13-15-8-9-17(29-2)11-21(15)30-3)20(22(27)25-14)10-16-12-24-19-7-5-4-6-18(16)19/h4-9,11-12,14,20,24H,10,13H2,1-3H3,(H,25,27)/t14-,20-/m0/s1.
What are the key properties of (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione?
(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 407.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 11177259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).