(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione

C20H16F2N4O3 — CID 135730804

IUPAC(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C20H16F2N4O3/c1-20(13-6-8-14(9-7-13)29-18(21)22)17(27)26(19(28)25-20)24-11-12-10-23-16-5-3-2-4-15(12)16/h2-11,18,23H,1H3,(H,25,28)/b24-11+/t20-/m0/s1
InChIKeyDAXCKIDZEDFWQU-DGPKFNOPSA-N
MW398.37 g/mol
LogP3.57
Rot. Bonds5

About (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione

(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione (PubChem CID 135730804) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
PubChem CID135730804
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C20H16F2N4O3/c1-20(13-6-8-14(9-7-13)29-18(21)22)17(27)26(19(28)25-20)24-11-12-10-23-16-5-3-2-4-15(12)16/h2-11,18,23H,1H3,(H,25,28)/b24-11+/t20-/m0/s1
InChIKeyDAXCKIDZEDFWQU-DGPKFNOPSA-N
XLogP3.57
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione (CID 135730804) is (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione?
The InChIKey is DAXCKIDZEDFWQU-DGPKFNOPSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-20(13-6-8-14(9-7-13)29-18(21)22)17(27)26(19(28)25-20)24-11-12-10-23-16-5-3-2-4-15(12)16/h2-11,18,23H,1H3,(H,25,28)/b24-11+/t20-/m0/s1.
What are the key properties of (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione?
(5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione has a molecular weight of 398.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(difluoromethoxy)phenyl]-3-[(E)-1H-indol-3-ylmethylideneamino]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 135730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).