methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C22H23ClN2O5 — CID 162461504

IUPACmethyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C23CC(C(=O)OC)(C2)C3)N1C(=O)CCl
InChIInChI=1S/C22H23ClN2O5/c1-29-19(27)15-7-13-12-5-3-4-6-14(12)24-17(13)18(25(15)16(26)8-23)21-9-22(10-21,11-21)20(28)30-2/h3-6,15,18,24H,7-11H2,1-2H3/t15-,18+,21?,22?/m1/s1
InChIKeyCFNCPNYVQFIOJT-JHLZSADMSA-N
MW430.89 g/mol
LogP2.72
Rot. Bonds4

About methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 162461504) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID162461504
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Namemethyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C23CC(C(=O)OC)(C2)C3)N1C(=O)CCl
InChIInChI=1S/C22H23ClN2O5/c1-29-19(27)15-7-13-12-5-3-4-6-14(12)24-17(13)18(25(15)16(26)8-23)21-9-22(10-21,11-21)20(28)30-2/h3-6,15,18,24H,7-11H2,1-2H3/t15-,18+,21?,22?/m1/s1
InChIKeyCFNCPNYVQFIOJT-JHLZSADMSA-N
XLogP2.72
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (1S,3S)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940692
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 162461504) is methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C23CC(C(=O)OC)(C2)C3)N1C(=O)CCl.
What is the InChIKey of methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CFNCPNYVQFIOJT-JHLZSADMSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-29-19(27)15-7-13-12-5-3-4-6-14(12)24-17(13)18(25(15)16(26)8-23)21-9-22(10-21,11-21)20(28)30-2/h3-6,15,18,24H,7-11H2,1-2H3/t15-,18+,21?,22?/m1/s1.
What are the key properties of methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 162461504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).