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

C22H21NO5 — CID 122194597

IUPACethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21NO5/c1-4-28-20(25)18-17(19(24)13-9-11-14(27-3)12-10-13)22(18)15-7-5-6-8-16(15)23(2)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1
InChIKeyCGXDLMPLGQRQEB-XWATYHNTSA-N
MW379.41 g/mol
LogP2.60
Rot. Bonds5

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

ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (PubChem CID 122194597) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
PubChem CID122194597
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21NO5/c1-4-28-20(25)18-17(19(24)13-9-11-14(27-3)12-10-13)22(18)15-7-5-6-8-16(15)23(2)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1
InChIKeyCGXDLMPLGQRQEB-XWATYHNTSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (CID 122194597) is ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The InChIKey is CGXDLMPLGQRQEB-XWATYHNTSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-28-20(25)18-17(19(24)13-9-11-14(27-3)12-10-13)22(18)15-7-5-6-8-16(15)23(2)21(22)26/h5-12,17-18H,4H2,1-3H3/t17-,18-,22?/m1/s1.
What are the key properties of ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 122194597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).