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

C23H23N3O4 — CID 83283948

IUPACmethyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H23N3O4/c1-30-21(28)15-8-2-4-10-18(15)24-20(27)17-13-14-7-6-12-26(14)23(17)16-9-3-5-11-19(16)25-22(23)29/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,24,27)(H,25,29)/t14-,17-,23-/m1/s1
InChIKeyFGXDXNLFUHDCER-KFOHMRLHSA-N
MW405.45 g/mol
LogP2.74
Rot. Bonds3

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

methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate (PubChem CID 83283948) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
PubChem CID83283948
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H23N3O4/c1-30-21(28)15-8-2-4-10-18(15)24-20(27)17-13-14-7-6-12-26(14)23(17)16-9-3-5-11-19(16)25-22(23)29/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,24,27)(H,25,29)/t14-,17-,23-/m1/s1
InChIKeyFGXDXNLFUHDCER-KFOHMRLHSA-N
XLogP2.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 93115311
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(2R,3R,8R)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318561
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
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-[(1-methylimidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695063
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate (CID 83283948) is methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
The InChIKey is FGXDXNLFUHDCER-KFOHMRLHSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-30-21(28)15-8-2-4-10-18(15)24-20(27)17-13-14-7-6-12-26(14)23(17)16-9-3-5-11-19(16)25-22(23)29/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,24,27)(H,25,29)/t14-,17-,23-/m1/s1.
What are the key properties of methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate?
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate is sourced from PubChem (CID 83283948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).