1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H36N4O3 — CID 26227519

IUPAC1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C29H36N4O3/c1-4-33-28(35)32(20-22-8-7-9-24(18-22)36-3)27(34)29(33)14-16-31(17-15-29)21(2)12-13-23-19-30-26-11-6-5-10-25(23)26/h5-11,18-19,21,30H,4,12-17,20H2,1-3H3/t21-/m1/s1
InChIKeyABQVURHUEHSBMY-OAQYLSRUSA-N
MW488.63 g/mol
LogP4.82
Rot. Bonds8

About 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26227519) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26227519
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C29H36N4O3/c1-4-33-28(35)32(20-22-8-7-9-24(18-22)36-3)27(34)29(33)14-16-31(17-15-29)21(2)12-13-23-19-30-26-11-6-5-10-25(23)26/h5-11,18-19,21,30H,4,12-17,20H2,1-3H3/t21-/m1/s1
InChIKeyABQVURHUEHSBMY-OAQYLSRUSA-N
XLogP4.82
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(2R)-butan-2-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231274
8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26233132
1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143379
8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134543
8-(2,2-diphenylethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225580
methyl 2-[8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 45161323
1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26230042
1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147418
8-[(2,4-difluorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135256
3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951231
3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160194
1-ethyl-8-[(3-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26227519) is 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ABQVURHUEHSBMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-4-33-28(35)32(20-22-8-7-9-24(18-22)36-3)27(34)29(33)14-16-31(17-15-29)21(2)12-13-23-19-30-26-11-6-5-10-25(23)26/h5-11,18-19,21,30H,4,12-17,20H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 488.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26227519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).