ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

C22H21NO4 — CID 122194594

IUPACethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21NO4/c1-4-27-20(25)18-17(19(24)14-11-9-13(2)10-12-14)22(18)15-7-5-6-8-16(15)23(3)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1
InChIKeyOZJMVZCRAHHWJU-XWATYHNTSA-N
MW363.41 g/mol
LogP2.90
Rot. Bonds4

About ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (PubChem CID 122194594) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
PubChem CID122194594
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21NO4/c1-4-27-20(25)18-17(19(24)14-11-9-13(2)10-12-14)22(18)15-7-5-6-8-16(15)23(3)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1
InChIKeyOZJMVZCRAHHWJU-XWATYHNTSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (CID 122194594) is ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The InChIKey is OZJMVZCRAHHWJU-XWATYHNTSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-27-20(25)18-17(19(24)14-11-9-13(2)10-12-14)22(18)15-7-5-6-8-16(15)23(3)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1.
What are the key properties of ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 122194594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).