1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one

C16H18IN3O — CID 79783329

IUPAC1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one
SMILESCCc1cc(CN2C(=O)Cc3cc(I)ccc32)n(CC)n1
InChIInChI=1S/C16H18IN3O/c1-3-13-9-14(20(4-2)18-13)10-19-15-6-5-12(17)7-11(15)8-16(19)21/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyDXPCDAIXHSVPBB-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.16
Rot. Bonds4

About 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one

1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one (PubChem CID 79783329) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one.

Molecular Properties

Compound Name1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one
PubChem CID79783329
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one
SMILESCCc1cc(CN2C(=O)Cc3cc(I)ccc32)n(CC)n1
InChIInChI=1S/C16H18IN3O/c1-3-13-9-14(20(4-2)18-13)10-19-15-6-5-12(17)7-11(15)8-16(19)21/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyDXPCDAIXHSVPBB-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one?
The IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one (CID 79783329) is 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one.
What is the SMILES notation for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one?
The canonical SMILES for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one is CCc1cc(CN2C(=O)Cc3cc(I)ccc32)n(CC)n1.
What is the InChIKey of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one?
The InChIKey is DXPCDAIXHSVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O/c1-3-13-9-14(20(4-2)18-13)10-19-15-6-5-12(17)7-11(15)8-16(19)21/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one?
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one has a molecular weight of 395.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one is sourced from PubChem (CID 79783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).