methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate

C34H33ClN2O6 — CID 122376244

IUPACmethyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)N2CCC[C@H]2[C@H](C(=O)c2ccc(C)cc2)[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C34H33ClN2O6/c1-21-11-13-23(14-12-21)30(39)29-27-10-7-17-37(27)33(32(41)43-3,19-28(38)42-2)34(29)25-18-24(35)15-16-26(25)36(31(34)40)20-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,27,29H,7,10,17,19-20H2,1-3H3/t27-,29+,33-,34+/m0/s1
InChIKeyYKJSXRLHNGTJFI-OEMBZRQFSA-N
MW601.10 g/mol
LogP4.89
Rot. Bonds7

About methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate

methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate (PubChem CID 122376244) has the molecular formula C34H33ClN2O6 and a molecular weight of 601.10 g/mol. Its IUPAC name is methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
PubChem CID122376244
Molecular FormulaC34H33ClN2O6
Molecular Weight601.10 g/mol
Exact Mass600.20
IUPAC Namemethyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)N2CCC[C@H]2[C@H](C(=O)c2ccc(C)cc2)[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C34H33ClN2O6/c1-21-11-13-23(14-12-21)30(39)29-27-10-7-17-37(27)33(32(41)43-3,19-28(38)42-2)34(29)25-18-24(35)15-16-26(25)36(31(34)40)20-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,27,29H,7,10,17,19-20H2,1-3H3/t27-,29+,33-,34+/m0/s1
InChIKeyYKJSXRLHNGTJFI-OEMBZRQFSA-N
XLogP4.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.10
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate with MolForge

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Related Compounds

CID 162408532
CID 162408532
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192049
bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192047
(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one
CID 139218176
(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one
CID 129424254
1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
CID 102365931
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
CID 102130172
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate?
The IUPAC name of methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate (CID 122376244) is methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate is COC(=O)C[C@@]1(C(=O)OC)N2CCC[C@H]2[C@H](C(=O)c2ccc(C)cc2)[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate?
The InChIKey is YKJSXRLHNGTJFI-OEMBZRQFSA-N. The full InChI is InChI=1S/C34H33ClN2O6/c1-21-11-13-23(14-12-21)30(39)29-27-10-7-17-37(27)33(32(41)43-3,19-28(38)42-2)34(29)25-18-24(35)15-16-26(25)36(31(34)40)20-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,27,29H,7,10,17,19-20H2,1-3H3/t27-,29+,33-,34+/m0/s1.
What are the key properties of methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate?
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate has a molecular weight of 601.10 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 122376244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).