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

C18H14IN3O — CID 58486369

IUPAC(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)[nH]nc3c1)C(=O)N2
InChIInChI=1S/C18H14IN3O/c1-9-2-5-14-12(6-9)18(17(23)20-14)8-13(18)10-3-4-11-15(7-10)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1
InChIKeyJOYQNIVQNHAVDW-UGSOOPFHSA-N
MW415.23 g/mol
LogP3.85
Rot. Bonds1

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

(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486369) has the molecular formula C18H14IN3O and a molecular weight of 415.23 g/mol. Its IUPAC name is (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486369
Molecular FormulaC18H14IN3O
Molecular Weight415.23 g/mol
Exact Mass415.02
IUPAC Name(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)[nH]nc3c1)C(=O)N2
InChIInChI=1S/C18H14IN3O/c1-9-2-5-14-12(6-9)18(17(23)20-14)8-13(18)10-3-4-11-15(7-10)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1
InChIKeyJOYQNIVQNHAVDW-UGSOOPFHSA-N
XLogP3.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
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'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486369) is (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one is Cc1ccc2c(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-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is JOYQNIVQNHAVDW-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H14IN3O/c1-9-2-5-14-12(6-9)18(17(23)20-14)8-13(18)10-3-4-11-15(7-10)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-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 415.23 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).