1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea

C21H24ClN3O4 — CID 22012987

IUPAC1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc21)OCC
InChIInChI=1S/C21H24ClN3O4/c1-3-28-18(29-4-2)13-25-17-8-6-5-7-16(17)19(20(25)26)24-21(27)23-15-11-9-14(22)10-12-15/h5-12,18-19H,3-4,13H2,1-2H3,(H2,23,24,27)
InChIKeyDDMKAFUJMLMDMW-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.95
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea

1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea (PubChem CID 22012987) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
PubChem CID22012987
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc21)OCC
InChIInChI=1S/C21H24ClN3O4/c1-3-28-18(29-4-2)13-25-17-8-6-5-7-16(17)19(20(25)26)24-21(27)23-15-11-9-14(22)10-12-15/h5-12,18-19H,3-4,13H2,1-2H3,(H2,23,24,27)
InChIKeyDDMKAFUJMLMDMW-UHFFFAOYSA-N
XLogP3.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.95
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-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]-3-phenylurea
CID 22013041
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
N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
CID 70146090
1-(1-methyl-2-oxo-3H-indol-3-yl)-3-(4-methylphenyl)urea
CID 140967408
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
N-[(3S)-1-benzyl-2-oxo-3H-indol-3-yl]acetamide
CID 720059
(2-oxo-1-propyl-3H-indol-3-yl)urea
CID 150324372
ethyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10435698
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
N-[(3S)-1-[(4-butoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178339
N'-[(3R)-1-ethyl-2-oxo-3H-indol-3-yl]-N-(2-methoxyethyl)oxamide
CID 41024850

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea (CID 22012987) is 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea is CCOC(CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc21)OCC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The InChIKey is DDMKAFUJMLMDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-3-28-18(29-4-2)13-25-17-8-6-5-7-16(17)19(20(25)26)24-21(27)23-15-11-9-14(22)10-12-15/h5-12,18-19H,3-4,13H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea has a molecular weight of 417.89 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea is sourced from PubChem (CID 22012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).