(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C17H11ClIN3O — CID 68790188

IUPAC(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12C[C@H]2c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C17H11ClIN3O/c18-9-2-4-13-11(6-9)17(16(23)20-13)7-12(17)8-1-3-10-14(5-8)21-22-15(10)19/h1-6,12H,7H2,(H,20,23)(H,21,22)/t12-,17-/m0/s1
InChIKeyMDARCZYYSBNSFK-SJCJKPOMSA-N
MW435.65 g/mol
LogP4.20
Rot. Bonds1

About (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 68790188) has the molecular formula C17H11ClIN3O and a molecular weight of 435.65 g/mol. Its IUPAC name is (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID68790188
Molecular FormulaC17H11ClIN3O
Molecular Weight435.65 g/mol
Exact Mass434.96
IUPAC Name(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12C[C@H]2c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C17H11ClIN3O/c18-9-2-4-13-11(6-9)17(16(23)20-13)7-12(17)8-1-3-10-14(5-8)21-22-15(10)19/h1-6,12H,7H2,(H,20,23)(H,21,22)/t12-,17-/m0/s1
InChIKeyMDARCZYYSBNSFK-SJCJKPOMSA-N
XLogP4.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486369
(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 99936708
5-chloro-2'-naphthalen-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71200943
2'-(3-ethyl-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90981098
2'-(3-ethyl-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123758890
2'-(4-chlorophenyl)-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 77252133
(1R,2S)-2-(3-iodo-2H-indazol-6-yl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 58486280
2-(3-iodo-2H-indazol-6-yl)-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 67954471
(2'R,3R)-2'-(3-iodo-5-methoxy-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 70661756
5-chloro-2'-(5-ethylthiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71200848
(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 58486298
(2'S,3S)-5-chloro-2'-(3-methylthiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 15956368

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 68790188) is (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(Cl)cc2[C@]12C[C@H]2c1ccc2c(I)[nH]nc2c1.
What is the InChIKey of (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is MDARCZYYSBNSFK-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H11ClIN3O/c18-9-2-4-13-11(6-9)17(16(23)20-13)7-12(17)8-1-3-10-14(5-8)21-22-15(10)19/h1-6,12H,7H2,(H,20,23)(H,21,22)/t12-,17-/m0/s1.
What are the key properties of (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 435.65 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 68790188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).