methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate

C24H18ClNO3 — CID 58305377

IUPACmethyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)[C@]3(C[C@@H]3c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C24H18ClNO3/c1-29-22(27)16-5-4-6-18(13-16)26-21-8-3-2-7-19(21)24(23(26)28)14-20(24)15-9-11-17(25)12-10-15/h2-13,20H,14H2,1H3/t20-,24-/m1/s1
InChIKeyDYRJQOPFGOUVHJ-HYBUGGRVSA-N
MW403.87 g/mol
LogP5.23
Rot. Bonds3

About methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate

methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate (PubChem CID 58305377) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
PubChem CID58305377
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Namemethyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)[C@]3(C[C@@H]3c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C24H18ClNO3/c1-29-22(27)16-5-4-6-18(13-16)26-21-8-3-2-7-19(21)24(23(26)28)14-20(24)15-9-11-17(25)12-10-15/h2-13,20H,14H2,1H3/t20-,24-/m1/s1
InChIKeyDYRJQOPFGOUVHJ-HYBUGGRVSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?
The IUPAC name of methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate (CID 58305377) is methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate.
What is the SMILES notation for methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?
The canonical SMILES for methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate is COC(=O)c1cccc(N2C(=O)[C@]3(C[C@@H]3c3ccc(Cl)cc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?
The InChIKey is DYRJQOPFGOUVHJ-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-29-22(27)16-5-4-6-18(13-16)26-21-8-3-2-7-19(21)24(23(26)28)14-20(24)15-9-11-17(25)12-10-15/h2-13,20H,14H2,1H3/t20-,24-/m1/s1.
What are the key properties of methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?
methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate has a molecular weight of 403.87 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate is sourced from PubChem (CID 58305377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).