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

C20H18IN3O2 — CID 58486298

IUPAC(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOCCN1C(=O)[C@@]2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C20H18IN3O2/c1-26-9-8-24-17-5-3-2-4-14(17)20(19(24)25)11-15(20)12-6-7-13-16(10-12)22-23-18(13)21/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/t15?,20-/m0/s1
InChIKeyRJPCTPTYEFOUTA-MBABXSBOSA-N
MW459.29 g/mol
LogP3.59
Rot. Bonds4

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

(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58486298) has the molecular formula C20H18IN3O2 and a molecular weight of 459.29 g/mol. Its IUPAC name is (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58486298
Molecular FormulaC20H18IN3O2
Molecular Weight459.29 g/mol
Exact Mass459.04
IUPAC Name(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOCCN1C(=O)[C@@]2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C20H18IN3O2/c1-26-9-8-24-17-5-3-2-4-14(17)20(19(24)25)11-15(20)12-6-7-13-16(10-12)22-23-18(13)21/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/t15?,20-/m0/s1
InChIKeyRJPCTPTYEFOUTA-MBABXSBOSA-N
XLogP3.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 58486298) is (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one is COCCN1C(=O)[C@@]2(CC2c2ccc3c(I)[nH]nc3c2)c2ccccc21.
What is the InChIKey of (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is RJPCTPTYEFOUTA-MBABXSBOSA-N. The full InChI is InChI=1S/C20H18IN3O2/c1-26-9-8-24-17-5-3-2-4-14(17)20(19(24)25)11-15(20)12-6-7-13-16(10-12)22-23-18(13)21/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/t15?,20-/m0/s1.
What are the key properties of (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 459.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).