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

C26H29N3O4 — CID 73256572

IUPACethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC3CCCN3C23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-24(31)17-7-9-18(10-8-17)27-23(30)21-14-19-6-5-11-29(19)26(21)20-13-15(2)12-16(3)22(20)28-25(26)32/h7-10,12-13,19,21H,4-6,11,14H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyHIYMQBNHSINOIA-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate (PubChem CID 73256572) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
PubChem CID73256572
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC3CCCN3C23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-24(31)17-7-9-18(10-8-17)27-23(30)21-14-19-6-5-11-29(19)26(21)20-13-15(2)12-16(3)22(20)28-25(26)32/h7-10,12-13,19,21H,4-6,11,14H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyHIYMQBNHSINOIA-UHFFFAOYSA-N
XLogP3.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl 4-[(6',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256576
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
(2R,3S,8R)-7'-chloro-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26884913
(2S,3S,8R)-5'-chloro-N-(4-methoxyphenyl)-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26885465
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
(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 40920404
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124800830
(2S,3S,8R)-1'-methyl-N-(4-methylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 86771857
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate (CID 73256572) is ethyl 4-[(5',7'-dimethyl-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-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC3CCCN3C23C(=O)Nc2c(C)cc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate?
The InChIKey is HIYMQBNHSINOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-33-24(31)17-7-9-18(10-8-17)27-23(30)21-14-19-6-5-11-29(19)26(21)20-13-15(2)12-16(3)22(20)28-25(26)32/h7-10,12-13,19,21H,4-6,11,14H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate?
ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate has a molecular weight of 447.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate is sourced from PubChem (CID 73256572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).