1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea

C20H20ClN3O4 — CID 15027397

IUPAC1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20ClN3O4/c1-12-17(11-23(27)20(26)22-2)16-10-15(28-3)8-9-18(16)24(12)19(25)13-4-6-14(21)7-5-13/h4-10,27H,11H2,1-3H3,(H,22,26)
InChIKeyPNLIBKIELLVPKP-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.83
Rot. Bonds4

About 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea

1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea (PubChem CID 15027397) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea
PubChem CID15027397
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20ClN3O4/c1-12-17(11-23(27)20(26)22-2)16-10-15(28-3)8-9-18(16)24(12)19(25)13-4-6-14(21)7-5-13/h4-10,27H,11H2,1-3H3,(H,22,26)
InChIKeyPNLIBKIELLVPKP-UHFFFAOYSA-N
XLogP3.83
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 44713687
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea (CID 15027397) is 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea?
The InChIKey is PNLIBKIELLVPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-17(11-23(27)20(26)22-2)16-10-15(28-3)8-9-18(16)24(12)19(25)13-4-6-14(21)7-5-13/h4-10,27H,11H2,1-3H3,(H,22,26).
What are the key properties of 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea?
1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea has a molecular weight of 401.85 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 15027397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).