(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

C21H19N7O3 — CID 41320331

IUPAC(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O
InChIInChI=1S/C21H19N7O3/c1-21(15-6-4-7-16(11-15)28-13-22-24-25-28)19(30)27(20(31)23-21)12-18(29)26-10-9-14-5-2-3-8-17(14)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,31)/t21-/m0/s1
InChIKeySRBGKHKMUZKANR-NRFANRHFSA-N
MW417.43 g/mol
LogP1.02
Rot. Bonds4

About (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 41320331) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
PubChem CID41320331
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O
InChIInChI=1S/C21H19N7O3/c1-21(15-6-4-7-16(11-15)28-13-22-24-25-28)19(30)27(20(31)23-21)12-18(29)26-10-9-14-5-2-3-8-17(14)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,31)/t21-/m0/s1
InChIKeySRBGKHKMUZKANR-NRFANRHFSA-N
XLogP1.02
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41320332
(5R)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 51951396
(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 51951395
(5S)-5-(4-tert-butylphenyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2083997
(5R)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7595801
(5R)-5-(2-chlorophenyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2083343
(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 40794707
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710989
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709054
(5S)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2126300
2-methyl-N-[4-[2-[4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetyl]phenyl]propanamide
CID 42920903
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide
CID 41045837

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (CID 41320331) is (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O.
What is the InChIKey of (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is SRBGKHKMUZKANR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-21(15-6-4-7-16(11-15)28-13-22-24-25-28)19(30)27(20(31)23-21)12-18(29)26-10-9-14-5-2-3-8-17(14)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,31)/t21-/m0/s1.
What are the key properties of (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 417.43 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41320331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).