ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

C20H17F2N3O3 — CID 139193010

IUPACethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)F)N=N[C@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C20H17F2N3O3/c1-2-28-18(26)15-16(17(21)22)23-24-20(15)13-10-6-7-11-14(13)25(19(20)27)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,20+/m1/s1
InChIKeyGITBOZLZFWBWLJ-QINHECLXSA-N
MW385.37 g/mol
LogP3.84
Rot. Bonds4

About ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (PubChem CID 139193010) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
PubChem CID139193010
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Nameethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)F)N=N[C@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C20H17F2N3O3/c1-2-28-18(26)15-16(17(21)22)23-24-20(15)13-10-6-7-11-14(13)25(19(20)27)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,20+/m1/s1
InChIKeyGITBOZLZFWBWLJ-QINHECLXSA-N
XLogP3.84
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,3'R,5'S)-1'-benzoyl-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 137658107
(3R)-1'-benzyl-4',6'-difluoro-2-phenylspiro[1,2-oxazolidine-3,3'-indole]-2',5-dione
CID 134851135
ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 134949585
methyl (2'R,3S,3'S,4'S)-5-fluoro-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967188
methyl (2'R,3S,3'S,4'S)-2'-(4-fluorophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967199
ethyl (3R,4S,5R)-1'-methyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139093178
ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
CID 139189498
ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139193008
ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate
CID 166449148
Ethyl 1-benzyl-2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate
CID 20967178
methyl 1'-benzyl-5'-fluoro-1-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2'-oxospiro[5,6,7,8-tetrahydropyrrolizine-3,3'-indole]-2-carboxylate
CID 141510238
methyl 2-(1-benzyl-2-oxo-3H-indol-3-yl)acetate
CID 12301662

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (CID 139193010) is ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is CCOC(=O)[C@H]1[C@H](C(F)F)N=N[C@]12C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The InChIKey is GITBOZLZFWBWLJ-QINHECLXSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-2-28-18(26)15-16(17(21)22)23-24-20(15)13-10-6-7-11-14(13)25(19(20)27)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,20+/m1/s1.
What are the key properties of ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is sourced from PubChem (CID 139193010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).