methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate

C23H21ClN2O5 — CID 53237229

IUPACmethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C23H21ClN2O5/c1-25-16-6-4-3-5-14(16)15-10-17(23(28)29-2)26(20(27)11-24)21(22(15)25)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,21H,10-12H2,1-2H3/t17-,21-/m1/s1
InChIKeyFYLAVCRQHASRQI-DYESRHJHSA-N
MW440.88 g/mol
LogP3.16
Rot. Bonds3

About methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 53237229) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID53237229
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C23H21ClN2O5/c1-25-16-6-4-3-5-14(16)15-10-17(23(28)29-2)26(20(27)11-24)21(22(15)25)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,21H,10-12H2,1-2H3/t17-,21-/m1/s1
InChIKeyFYLAVCRQHASRQI-DYESRHJHSA-N
XLogP3.16
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-8-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59120492
methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 53237233
methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91112959
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 155239878
methyl 1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 132605506
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 175673437
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 177399567
dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate
CID 159172041
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91502675
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
1-[(1R,3R)-3-acetyl-1-(1,3-benzodioxol-5-yl)-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 59120480

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 53237229) is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.
What is the InChIKey of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FYLAVCRQHASRQI-DYESRHJHSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-25-16-6-4-3-5-14(16)15-10-17(23(28)29-2)26(20(27)11-24)21(22(15)25)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,21H,10-12H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 53237229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).