1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea

C21H25N3O4 — CID 22013041

IUPAC1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C21H25N3O4/c1-3-27-18(28-4-2)14-24-17-13-9-8-12-16(17)19(20(24)25)23-21(26)22-15-10-6-5-7-11-15/h5-13,18-19H,3-4,14H2,1-2H3,(H2,22,23,26)
InChIKeyVBPKACJJIZSMLK-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.30
Rot. Bonds8

About 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea

1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea (PubChem CID 22013041) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea
PubChem CID22013041
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C21H25N3O4/c1-3-27-18(28-4-2)14-24-17-13-9-8-12-16(17)19(20(24)25)23-21(26)22-15-10-6-5-7-11-15/h5-13,18-19H,3-4,14H2,1-2H3,(H2,22,23,26)
InChIKeyVBPKACJJIZSMLK-UHFFFAOYSA-N
XLogP3.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
CID 22012987
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
CID 22731798
1-cyclohexyl-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
CID 22013048
1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21202018
1-(1-methyl-2-oxo-3H-indol-3-yl)-3-(4-methylphenyl)urea
CID 140967408
2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide
CID 10530646
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
(2-oxo-1-propyl-3H-indol-3-yl)urea
CID 150324372
N-[(3S)-1-benzyl-2-oxo-3H-indol-3-yl]acetamide
CID 720059
N'-[(3R)-1-ethyl-2-oxo-3H-indol-3-yl]-N-(2-methoxyethyl)oxamide
CID 41024850
2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid
CID 10817007
N-[(3S)-2-oxo-1-(2-phenylsulfanylethyl)-3H-indol-3-yl]acetamide
CID 915465

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea (CID 22013041) is 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea is CCOC(CN1C(=O)C(NC(=O)Nc2ccccc2)c2ccccc21)OCC.
What is the InChIKey of 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea?
The InChIKey is VBPKACJJIZSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-27-18(28-4-2)14-24-17-13-9-8-12-16(17)19(20(24)25)23-21(26)22-15-10-6-5-7-11-15/h5-13,18-19H,3-4,14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea?
1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea has a molecular weight of 383.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea is sourced from PubChem (CID 22013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).