(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C16H14ClNO2 — CID 15956360

IUPAC(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1cc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)oc1C
InChIInChI=1S/C16H14ClNO2/c1-8-5-14(20-9(8)2)12-7-16(12)11-6-10(17)3-4-13(11)18-15(16)19/h3-6,12H,7H2,1-2H3,(H,18,19)/t12-,16-/m1/s1
InChIKeyNXVJRDYCXXVRDF-MLGOLLRUSA-N
MW287.75 g/mol
LogP3.93
Rot. Bonds1

About (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956360) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956360
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1cc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)oc1C
InChIInChI=1S/C16H14ClNO2/c1-8-5-14(20-9(8)2)12-7-16(12)11-6-10(17)3-4-13(11)18-15(16)19/h3-6,12H,7H2,1-2H3,(H,18,19)/t12-,16-/m1/s1
InChIKeyNXVJRDYCXXVRDF-MLGOLLRUSA-N
XLogP3.93
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956360) is (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is Cc1cc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)oc1C.
What is the InChIKey of (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is NXVJRDYCXXVRDF-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-8-5-14(20-9(8)2)12-7-16(12)11-6-10(17)3-4-13(11)18-15(16)19/h3-6,12H,7H2,1-2H3,(H,18,19)/t12-,16-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-(4,5-dimethylfuran-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).