(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide

C24H28N3O3+ — CID 7708519

IUPAC(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@@H]3CCC[NH+]3[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C24H27N3O3/c1-14-11-15(2)21-19(12-14)24(23(29)26-21)20(13-17-5-4-10-27(17)24)22(28)25-16-6-8-18(30-3)9-7-16/h6-9,11-12,17,20H,4-5,10,13H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-,20+,24-/m0/s1
InChIKeyYVUFEZLYZUOAFD-IQOKHDRSSA-O
MW406.51 g/mol
LogP2.17
Rot. Bonds3

About (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide

(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide (PubChem CID 7708519) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide
PubChem CID7708519
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@@H]3CCC[NH+]3[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C24H27N3O3/c1-14-11-15(2)21-19(12-14)24(23(29)26-21)20(13-17-5-4-10-27(17)24)22(28)25-16-6-8-18(30-3)9-7-16/h6-9,11-12,17,20H,4-5,10,13H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-,20+,24-/m0/s1
InChIKeyYVUFEZLYZUOAFD-IQOKHDRSSA-O
XLogP2.17
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide with MolForge

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Related Compounds

(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915583
(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
N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256832
(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51704647
7-chloro-N-(4-methoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400447
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
(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40901875
(3S,3'S,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913438
ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256572
5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256566
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,7-dimethyl-1H-indol-2-one
CID 51612596

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide?
The IUPAC name of (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide (CID 7708519) is (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide.
What is the SMILES notation for (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide?
The canonical SMILES for (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide is COc1ccc(NC(=O)[C@H]2C[C@@H]3CCC[NH+]3[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1.
What is the InChIKey of (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide?
The InChIKey is YVUFEZLYZUOAFD-IQOKHDRSSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-14-11-15(2)21-19(12-14)24(23(29)26-21)20(13-17-5-4-10-27(17)24)22(28)25-16-6-8-18(30-3)9-7-16/h6-9,11-12,17,20H,4-5,10,13H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-,20+,24-/m0/s1.
What are the key properties of (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide?
(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide is sourced from PubChem (CID 7708519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).