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

C21H21N3O4S — CID 156585744

IUPACmethyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O4S/c1-28-19(26)17-16(8-10-29-17)22-18(25)14-11-12-5-4-9-24(12)21(14)13-6-2-3-7-15(13)23-20(21)27/h2-3,6-8,10,12,14H,4-5,9,11H2,1H3,(H,22,25)(H,23,27)/t12-,14-,21+/m1/s1
InChIKeyINBFYNHKOMIHPM-YOEYROIRSA-N
MW411.48 g/mol
LogP2.81
Rot. Bonds3

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

methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 156585744) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
PubChem CID156585744
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O4S/c1-28-19(26)17-16(8-10-29-17)22-18(25)14-11-12-5-4-9-24(12)21(14)13-6-2-3-7-15(13)23-20(21)27/h2-3,6-8,10,12,14H,4-5,9,11H2,1H3,(H,22,25)(H,23,27)/t12-,14-,21+/m1/s1
InChIKeyINBFYNHKOMIHPM-YOEYROIRSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(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,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
(2S,3S,8R)-N-(5-chloro-2-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163083002
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
N-[(2-ethoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553733
(2R,3R,8R)-N-(2-hydroxyethyl)-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163306683
(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
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of 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) is methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is INBFYNHKOMIHPM-YOEYROIRSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-19(26)17-16(8-10-29-17)22-18(25)14-11-12-5-4-9-24(12)21(14)13-6-2-3-7-15(13)23-20(21)27/h2-3,6-8,10,12,14H,4-5,9,11H2,1H3,(H,22,25)(H,23,27)/t12-,14-,21+/m1/s1.
What are the key properties of methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 156585744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).