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

C24H27N3O4 — CID 7097611

IUPACethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H27N3O4/c1-4-31-22(29)15-9-11-16(12-10-15)25-21(28)18-13-20(14(2)3)27-24(18)17-7-5-6-8-19(17)26-23(24)30/h5-12,14,18,20,27H,4,13H2,1-3H3,(H,25,28)(H,26,30)/t18-,20-,24+/m1/s1
InChIKeyOSOAVRKFZPRYSU-FPGHNAPASA-N
MW421.50 g/mol
LogP3.28
Rot. Bonds5

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

ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (PubChem CID 7097611) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
PubChem CID7097611
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H27N3O4/c1-4-31-22(29)15-9-11-16(12-10-15)25-21(28)18-13-20(14(2)3)27-24(18)17-7-5-6-8-19(17)26-23(24)30/h5-12,14,18,20,27H,4,13H2,1-3H3,(H,25,28)(H,26,30)/t18-,20-,24+/m1/s1
InChIKeyOSOAVRKFZPRYSU-FPGHNAPASA-N
XLogP3.28
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
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ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
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ethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913566
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate
CID 7097616
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
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(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 2196779
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 28935183
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
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CID 42599434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (CID 7097611) is ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The InChIKey is OSOAVRKFZPRYSU-FPGHNAPASA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-31-22(29)15-9-11-16(12-10-15)25-21(28)18-13-20(14(2)3)27-24(18)17-7-5-6-8-19(17)26-23(24)30/h5-12,14,18,20,27H,4,13H2,1-3H3,(H,25,28)(H,26,30)/t18-,20-,24+/m1/s1.
What are the key properties of ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is sourced from PubChem (CID 7097611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).