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

C18H14IN3O2 — CID 53475756

IUPAC(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)[nH]nc3c1)C(=O)N2
InChIInChI=1S/C18H14IN3O2/c1-24-10-3-5-14-12(7-10)18(17(23)20-14)8-13(18)9-2-4-11-15(6-9)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1
InChIKeyASLOEJIVGTXGIM-UGSOOPFHSA-N
MW431.23 g/mol
LogP3.55
Rot. Bonds2

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

(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 53475756) has the molecular formula C18H14IN3O2 and a molecular weight of 431.23 g/mol. Its IUPAC name is (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID53475756
Molecular FormulaC18H14IN3O2
Molecular Weight431.23 g/mol
Exact Mass431.01
IUPAC Name(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)[nH]nc3c1)C(=O)N2
InChIInChI=1S/C18H14IN3O2/c1-24-10-3-5-14-12(7-10)18(17(23)20-14)8-13(18)9-2-4-11-15(6-9)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1
InChIKeyASLOEJIVGTXGIM-UGSOOPFHSA-N
XLogP3.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 53475756) is (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)[nH]nc3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is ASLOEJIVGTXGIM-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H14IN3O2/c1-24-10-3-5-14-12(7-10)18(17(23)20-14)8-13(18)9-2-4-11-15(6-9)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1.
What are the key properties of (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 431.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 53475756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).