ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate

C23H26N3O4+ — CID 7097616

IUPACethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C23H25N3O4/c1-4-30-21(28)15-6-8-16(9-7-15)24-20(27)18-12-14(3)26-23(18)17-11-13(2)5-10-19(17)25-22(23)29/h5-11,14,18,26H,4,12H2,1-3H3,(H,24,27)(H,25,29)/p+1/t14-,18+,23-/m0/s1
InChIKeyDLBCSWPWMPSASV-IJRIMCCZSA-O
MW408.48 g/mol
LogP1.93
Rot. Bonds4

About ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate

ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate (PubChem CID 7097616) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate
PubChem CID7097616
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Nameethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C23H25N3O4/c1-4-30-21(28)15-6-8-16(9-7-15)24-20(27)18-12-14(3)26-23(18)17-11-13(2)5-10-19(17)25-22(23)29/h5-11,14,18,26H,4,12H2,1-3H3,(H,24,27)(H,25,29)/p+1/t14-,18+,23-/m0/s1
InChIKeyDLBCSWPWMPSASV-IJRIMCCZSA-O
XLogP1.93
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 7097611
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-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913386
ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
CID 44666776
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',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256572
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447036
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131183

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate?
The IUPAC name of 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) is ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate?
The InChIKey is DLBCSWPWMPSASV-IJRIMCCZSA-O. The full InChI is InChI=1S/C23H25N3O4/c1-4-30-21(28)15-6-8-16(9-7-15)24-20(27)18-12-14(3)26-23(18)17-11-13(2)5-10-19(17)25-22(23)29/h5-11,14,18,26H,4,12H2,1-3H3,(H,24,27)(H,25,29)/p+1/t14-,18+,23-/m0/s1.
What are the key properties of ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate?
ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate has a molecular weight of 408.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate is sourced from PubChem (CID 7097616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).