ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate

C24H25N3O4 — CID 26913533

IUPACethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H25N3O4/c1-2-31-22(29)15-9-11-16(12-10-15)25-21(28)19-14-17-6-5-13-27(17)24(19)18-7-3-4-8-20(18)26-23(24)30/h3-4,7-12,17,19H,2,5-6,13-14H2,1H3,(H,25,28)(H,26,30)/t17-,19-,24+/m0/s1
InChIKeyRKQZVYFIUMOCFC-WVMBUTMQSA-N
MW419.48 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate

ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate (PubChem CID 26913533) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
PubChem CID26913533
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H25N3O4/c1-2-31-22(29)15-9-11-16(12-10-15)25-21(28)19-14-17-6-5-13-27(17)24(19)18-7-3-4-8-20(18)26-23(24)30/h3-4,7-12,17,19H,2,5-6,13-14H2,1H3,(H,25,28)(H,26,30)/t17-,19-,24+/m0/s1
InChIKeyRKQZVYFIUMOCFC-WVMBUTMQSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(6',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256576
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
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 4-[[(2R,3S,8R)-5'-chloro-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26915860
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
N-[(2-ethoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553733
methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
CID 156585744
ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 7097611
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
(2S,3S,8R)-1'-methyl-N-(4-methylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 86771857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate (CID 26913533) is ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The InChIKey is RKQZVYFIUMOCFC-WVMBUTMQSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-31-22(29)15-9-11-16(12-10-15)25-21(28)19-14-17-6-5-13-27(17)24(19)18-7-3-4-8-20(18)26-23(24)30/h3-4,7-12,17,19H,2,5-6,13-14H2,1H3,(H,25,28)(H,26,30)/t17-,19-,24+/m0/s1.
What are the key properties of ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate has a molecular weight of 419.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate is sourced from PubChem (CID 26913533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).