(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

C23H21N3O5 — CID 41037352

IUPAC(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H21N3O5/c27-19(14-6-7-20-21(11-14)31-9-3-8-30-20)13-26-22(28)18(25-23(26)29)10-15-12-24-17-5-2-1-4-16(15)17/h1-2,4-7,11-12,18,24H,3,8-10,13H2,(H,25,29)/t18-/m1/s1
InChIKeyZFLFIJVDRTYLTD-GOSISDBHSA-N
MW419.44 g/mol
LogP2.67
Rot. Bonds5

About (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 41037352) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID41037352
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H21N3O5/c27-19(14-6-7-20-21(11-14)31-9-3-8-30-20)13-26-22(28)18(25-23(26)29)10-15-12-24-17-5-2-1-4-16(15)17/h1-2,4-7,11-12,18,24H,3,8-10,13H2,(H,25,29)/t18-/m1/s1
InChIKeyZFLFIJVDRTYLTD-GOSISDBHSA-N
XLogP2.67
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2484748
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3346712
(5S)-5-(1H-indol-3-ylmethyl)-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]imidazolidine-2,4-dione
CID 39968933
N-cyclohexyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 51420730
N-cyclohexyl-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 47003752
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 47003741
N-cycloheptyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556304
N-cyclohexyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 51556220
N,N-di(butan-2-yl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47009783
N-[(2R)-butan-2-yl]-N-[(2S)-butan-2-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556366
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41075592
N-(1-adamantyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4204555

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (CID 41037352) is (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is ZFLFIJVDRTYLTD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-19(14-6-7-20-21(11-14)31-9-3-8-30-20)13-26-22(28)18(25-23(26)29)10-15-12-24-17-5-2-1-4-16(15)17/h1-2,4-7,11-12,18,24H,3,8-10,13H2,(H,25,29)/t18-/m1/s1.
What are the key properties of (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 419.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 41037352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).