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

C17H12IN3O — CID 99936708

IUPAC(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@@]12C[C@H]2c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H12IN3O/c18-15-10-7-9(5-6-13(10)20-21-15)12-8-17(12)11-3-1-2-4-14(11)19-16(17)22/h1-7,12H,8H2,(H,19,22)(H,20,21)/t12-,17+/m0/s1
InChIKeyNZWUONSEXBGACW-YVEFUNNKSA-N
MW401.21 g/mol
LogP3.54
Rot. Bonds1

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

(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 99936708) has the molecular formula C17H12IN3O and a molecular weight of 401.21 g/mol. Its IUPAC name is (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID99936708
Molecular FormulaC17H12IN3O
Molecular Weight401.21 g/mol
Exact Mass401.00
IUPAC Name(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@@]12C[C@H]2c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H12IN3O/c18-15-10-7-9(5-6-13(10)20-21-15)12-8-17(12)11-3-1-2-4-14(11)19-16(17)22/h1-7,12H,8H2,(H,19,22)(H,20,21)/t12-,17+/m0/s1
InChIKeyNZWUONSEXBGACW-YVEFUNNKSA-N
XLogP3.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.54
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,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 99936708) is (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2[C@@]12C[C@H]2c1ccc2n[nH]c(I)c2c1.
What is the InChIKey of (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is NZWUONSEXBGACW-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H12IN3O/c18-15-10-7-9(5-6-13(10)20-21-15)12-8-17(12)11-3-1-2-4-14(11)19-16(17)22/h1-7,12H,8H2,(H,19,22)(H,20,21)/t12-,17+/m0/s1.
What are the key properties of (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 401.21 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-2'-(3-iodo-2H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 99936708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).