(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione

C22H21FN4O4 — CID 153365975

IUPAC(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN4O4/c1-25-18(10-13-5-3-6-15(23)9-13)21(28)26(2)19(22(25)29)11-14-12-24-16-7-4-8-17(20(14)16)27(30)31/h3-9,12,18-19,24H,10-11H2,1-2H3/t18-,19-/m0/s1
InChIKeyJTTMVDTYUFJTLJ-OALUTQOASA-N
MW424.43 g/mol
LogP2.67
Rot. Bonds5

About (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione

(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione (PubChem CID 153365975) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
PubChem CID153365975
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN4O4/c1-25-18(10-13-5-3-6-15(23)9-13)21(28)26(2)19(22(25)29)11-14-12-24-16-7-4-8-17(20(14)16)27(30)31/h3-9,12,18-19,24H,10-11H2,1-2H3/t18-,19-/m0/s1
InChIKeyJTTMVDTYUFJTLJ-OALUTQOASA-N
XLogP2.67
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione (CID 153365975) is (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione is CN1C(=O)[C@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)[C@@H]1Cc1cccc(F)c1.
What is the InChIKey of (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The InChIKey is JTTMVDTYUFJTLJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-25-18(10-13-5-3-6-15(23)9-13)21(28)26(2)19(22(25)29)11-14-12-24-16-7-4-8-17(20(14)16)27(30)31/h3-9,12,18-19,24H,10-11H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione?
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione has a molecular weight of 424.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 153365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).