(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one

C31H24ClNO3 — CID 135027515

IUPAC(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C31H24ClNO3/c1-36-24-15-12-21(13-16-24)27-28(29(34)22-10-6-3-7-11-22)31(27)25-18-23(32)14-17-26(25)33(30(31)35)19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28+,31-/m1/s1
InChIKeyNPXIZSNVGABWMG-CKIYMEHHSA-N
MW493.99 g/mol
LogP6.43
Rot. Bonds6

About (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one

(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 135027515) has the molecular formula C31H24ClNO3 and a molecular weight of 493.99 g/mol. Its IUPAC name is (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID135027515
Molecular FormulaC31H24ClNO3
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C31H24ClNO3/c1-36-24-15-12-21(13-16-24)27-28(29(34)22-10-6-3-7-11-22)31(27)25-18-23(32)14-17-26(25)33(30(31)35)19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28+,31-/m1/s1
InChIKeyNPXIZSNVGABWMG-CKIYMEHHSA-N
XLogP6.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 135027515) is (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one is COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1.
What is the InChIKey of (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is NPXIZSNVGABWMG-CKIYMEHHSA-N. The full InChI is InChI=1S/C31H24ClNO3/c1-36-24-15-12-21(13-16-24)27-28(29(34)22-10-6-3-7-11-22)31(27)25-18-23(32)14-17-26(25)33(30(31)35)19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28+,31-/m1/s1.
What are the key properties of (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 493.99 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 135027515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).