(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one

C44H44Cl2N2O4 — CID 161225644

IUPAC(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC2CCOCC2)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1.O=C1N(CC2CCOCC2)c2ccccc2[C@]12C[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C22H22ClNO2/c2*23-17-7-5-16(6-8-17)19-13-22(19)18-3-1-2-4-20(18)24(21(22)25)14-15-9-11-26-12-10-15/h2*1-8,15,19H,9-14H2/t2*19-,22-/m10/s1
InChIKeyUYBUIBGNVXYPPO-SREMVDJJSA-N
MW735.75 g/mol
LogP9.08
Rot. Bonds6

About (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one

(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 161225644) has the molecular formula C44H44Cl2N2O4 and a molecular weight of 735.75 g/mol. Its IUPAC name is (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID161225644
Molecular FormulaC44H44Cl2N2O4
Molecular Weight735.75 g/mol
Exact Mass734.27
IUPAC Name(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC2CCOCC2)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1.O=C1N(CC2CCOCC2)c2ccccc2[C@]12C[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/2C22H22ClNO2/c2*23-17-7-5-16(6-8-17)19-13-22(19)18-3-1-2-4-20(18)24(21(22)25)14-15-9-11-26-12-10-15/h2*1-8,15,19H,9-14H2/t2*19-,22-/m10/s1
InChIKeyUYBUIBGNVXYPPO-SREMVDJJSA-N
XLogP9.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Related Compounds

(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305388
2-[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]acetaldehyde
CID 76754457
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 67233483
1'-(cyclopropylmethyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820788
(1S,2R)-2-(4-chlorophenyl)-1'-[3-(morpholine-4-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305353
1-(oxolan-3-ylmethyl)-1'-pyrimidin-2-ylspiro[indole-3,4'-piperidine]-2-one
CID 134073239
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
1'-(cyclohexylmethyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820792
(1R,2S)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162008738
3-[(1R,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
CID 58305269

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 161225644) is (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(CC2CCOCC2)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1.O=C1N(CC2CCOCC2)c2ccccc2[C@]12C[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is UYBUIBGNVXYPPO-SREMVDJJSA-N. The full InChI is InChI=1S/2C22H22ClNO2/c2*23-17-7-5-16(6-8-17)19-13-22(19)18-3-1-2-4-20(18)24(21(22)25)14-15-9-11-26-12-10-15/h2*1-8,15,19H,9-14H2/t2*19-,22-/m10/s1.
What are the key properties of (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 735.75 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-(oxan-4-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 161225644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).