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

C23H21ClN2O5 — CID 59120480

IUPAC1-[(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
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N(C(=O)CCl)[C@@H](C(C)=O)C3
InChIInChI=1S/C23H21ClN2O5/c1-12(27)18-9-16-15-5-4-14(29-2)8-17(15)25-22(16)23(26(18)21(28)10-24)13-3-6-19-20(7-13)31-11-30-19/h3-8,18,23,25H,9-11H2,1-2H3/t18-,23-/m1/s1
InChIKeyYJLQNCKZICWSKQ-WZONZLPQSA-N
MW440.88 g/mol
LogP3.58
Rot. Bonds4

About 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

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 (PubChem CID 59120480) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59120480
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name1-[(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
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N(C(=O)CCl)[C@@H](C(C)=O)C3
InChIInChI=1S/C23H21ClN2O5/c1-12(27)18-9-16-15-5-4-14(29-2)8-17(15)25-22(16)23(26(18)21(28)10-24)13-3-6-19-20(7-13)31-11-30-19/h3-8,18,23,25H,9-11H2,1-2H3/t18-,23-/m1/s1
InChIKeyYJLQNCKZICWSKQ-WZONZLPQSA-N
XLogP3.58
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.58
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'}

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Related Compounds

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
[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate
CID 142101079
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 (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
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 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
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N(C(=O)CCl)[C@@H](C(C)=O)C3.
What is the InChIKey of 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?
The InChIKey is YJLQNCKZICWSKQ-WZONZLPQSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-12(27)18-9-16-15-5-4-14(29-2)8-17(15)25-22(16)23(26(18)21(28)10-24)13-3-6-19-20(7-13)31-11-30-19/h3-8,18,23,25H,9-11H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.88 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59120480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).