methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate

C23H23ClN2O5 — CID 89084603

IUPACmethyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C3Nc4ccccc4C3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C23H23ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,16,18,20-21,25H,11-12H2,1-2H3/t16?,18-,20?,21+/m1/s1
InChIKeyCKRZDIUOUCGSBK-YBKKDXPLSA-N
MW442.90 g/mol
LogP3.10
Rot. Bonds4

About methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 89084603) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID89084603
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namemethyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C3Nc4ccccc4C3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C23H23ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,16,18,20-21,25H,11-12H2,1-2H3/t16?,18-,20?,21+/m1/s1
InChIKeyCKRZDIUOUCGSBK-YBKKDXPLSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1R,3S-Rsl 3
CID 40911229
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 1750826
methyl (3S)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
CID 16398939
Ethyl 4-[2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-YL)acetamido]benzoate
CID 16031627
Methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5238673
(1R,3R)-Methyl 2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1-[4-(methoxycarbonyl)phenyl]-1H-pyrido[3,4-b]indole-3-carboxylate
CID 1750827
methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
CID 90232268
methyl (1S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 168278232
methyl (3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 89828478
Ethyl 4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]benzoate
CID 2340529
Methyl 4-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamido]benzoate
CID 16020606
Methyl 4-(2-((2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)amino)-2-oxoacetamido)benzoate
CID 16813627

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate (CID 89084603) is methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)c1ccc([C@H]2C3Nc4ccccc4C3C[C@H](C(=O)OC)N2C(=O)CCl)cc1.
What is the InChIKey of methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CKRZDIUOUCGSBK-YBKKDXPLSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,16,18,20-21,25H,11-12H2,1-2H3/t16?,18-,20?,21+/m1/s1.
What are the key properties of methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 89084603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).