2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one

C22H22IN3O — CID 67954471

IUPAC2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(C)CCN1C(=O)C2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C22H22IN3O/c1-13(2)9-10-26-19-6-4-3-5-16(19)22(21(26)27)12-17(22)14-7-8-15-18(11-14)24-25-20(15)23/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyZZDWKVXTZPAIHG-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.99
Rot. Bonds4

About 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one

2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 67954471) has the molecular formula C22H22IN3O and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID67954471
Molecular FormulaC22H22IN3O
Molecular Weight471.34 g/mol
Exact Mass471.08
IUPAC Name2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(C)CCN1C(=O)C2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C22H22IN3O/c1-13(2)9-10-26-19-6-4-3-5-16(19)22(21(26)27)12-17(22)14-7-8-15-18(11-14)24-25-20(15)23/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyZZDWKVXTZPAIHG-UHFFFAOYSA-N
XLogP4.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 67954471) is 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one is CC(C)CCN1C(=O)C2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21.
What is the InChIKey of 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is ZZDWKVXTZPAIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O/c1-13(2)9-10-26-19-6-4-3-5-16(19)22(21(26)27)12-17(22)14-7-8-15-18(11-14)24-25-20(15)23/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?
2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 471.34 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 67954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).