1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea

C21H27N3O3 — CID 19433112

IUPAC1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea
SMILESCOc1cccc(CN2CCc3cc(CCC(C)N(O)C(N)=O)ccc32)c1
InChIInChI=1S/C21H27N3O3/c1-15(24(26)21(22)25)6-7-16-8-9-20-18(12-16)10-11-23(20)14-17-4-3-5-19(13-17)27-2/h3-5,8-9,12-13,15,26H,6-7,10-11,14H2,1-2H3,(H2,22,25)
InChIKeyKRWLSOZQFSRDOQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.35
Rot. Bonds7

About 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea

1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea (PubChem CID 19433112) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea
PubChem CID19433112
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea
SMILESCOc1cccc(CN2CCc3cc(CCC(C)N(O)C(N)=O)ccc32)c1
InChIInChI=1S/C21H27N3O3/c1-15(24(26)21(22)25)6-7-16-8-9-20-18(12-16)10-11-23(20)14-17-4-3-5-19(13-17)27-2/h3-5,8-9,12-13,15,26H,6-7,10-11,14H2,1-2H3,(H2,22,25)
InChIKeyKRWLSOZQFSRDOQ-UHFFFAOYSA-N
XLogP3.35
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea?
The IUPAC name of 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea (CID 19433112) is 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea.
What is the SMILES notation for 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea?
The canonical SMILES for 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea is COc1cccc(CN2CCc3cc(CCC(C)N(O)C(N)=O)ccc32)c1.
What is the InChIKey of 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea?
The InChIKey is KRWLSOZQFSRDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(24(26)21(22)25)6-7-16-8-9-20-18(12-16)10-11-23(20)14-17-4-3-5-19(13-17)27-2/h3-5,8-9,12-13,15,26H,6-7,10-11,14H2,1-2H3,(H2,22,25).
What are the key properties of 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea?
1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea has a molecular weight of 369.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[4-[1-[(3-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]butan-2-yl]urea is sourced from PubChem (CID 19433112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).