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

C18H14IN3O — CID 58486280

IUPAC(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C18H14IN3O/c1-22-15-5-3-2-4-12(15)18(17(22)23)9-13(18)10-6-7-11-14(8-10)20-21-16(11)19/h2-8,13H,9H2,1H3,(H,20,21)/t13-,18-/m0/s1
InChIKeyMRJRTSPXVJGXDP-UGSOOPFHSA-N
MW415.23 g/mol
LogP3.57
Rot. Bonds1

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

(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58486280) has the molecular formula C18H14IN3O and a molecular weight of 415.23 g/mol. Its IUPAC name is (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58486280
Molecular FormulaC18H14IN3O
Molecular Weight415.23 g/mol
Exact Mass415.02
IUPAC Name(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(I)[nH]nc3c2)c2ccccc21
InChIInChI=1S/C18H14IN3O/c1-22-15-5-3-2-4-12(15)18(17(22)23)9-13(18)10-6-7-11-14(8-10)20-21-16(11)19/h2-8,13H,9H2,1H3,(H,20,21)/t13-,18-/m0/s1
InChIKeyMRJRTSPXVJGXDP-UGSOOPFHSA-N
XLogP3.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.57
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 (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (CID 58486280) is (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(I)[nH]nc3c2)c2ccccc21.
What is the InChIKey of (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is MRJRTSPXVJGXDP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H14IN3O/c1-22-15-5-3-2-4-12(15)18(17(22)23)9-13(18)10-6-7-11-14(8-10)20-21-16(11)19/h2-8,13H,9H2,1H3,(H,20,21)/t13-,18-/m0/s1.
What are the key properties of (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 415.23 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58486280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).