ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate

C26H31N3O4 — CID 71589296

IUPACethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@]2(C)C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C26H31N3O4/c1-6-33-22(30)17-8-10-18(11-9-17)27-23(31)25(5)14-21(15(2)3)29-26(25)19-13-16(4)7-12-20(19)28-24(26)32/h7-13,15,21,29H,6,14H2,1-5H3,(H,27,31)(H,28,32)/t21-,25-,26-/m1/s1
InChIKeyFOXMHQBHORDZOF-LPPUWEFUSA-N
MW449.55 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate

ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (PubChem CID 71589296) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
PubChem CID71589296
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@]2(C)C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C26H31N3O4/c1-6-33-22(30)17-8-10-18(11-9-17)27-23(31)25(5)14-21(15(2)3)29-26(25)19-13-16(4)7-12-20(19)28-24(26)32/h7-13,15,21,29H,6,14H2,1-5H3,(H,27,31)(H,28,32)/t21-,25-,26-/m1/s1
InChIKeyFOXMHQBHORDZOF-LPPUWEFUSA-N
XLogP3.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (CID 71589296) is ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@]2(C)C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The InChIKey is FOXMHQBHORDZOF-LPPUWEFUSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-6-33-22(30)17-8-10-18(11-9-17)27-23(31)25(5)14-21(15(2)3)29-26(25)19-13-16(4)7-12-20(19)28-24(26)32/h7-13,15,21,29H,6,14H2,1-5H3,(H,27,31)(H,28,32)/t21-,25-,26-/m1/s1.
What are the key properties of ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate has a molecular weight of 449.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,3'S,5'R)-3',5-dimethyl-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is sourced from PubChem (CID 71589296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).