methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C22H18ClFN2O5 — CID 53237233

IUPACmethyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3cc(F)ccc23)C(c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C22H18ClFN2O5/c1-29-22(28)16-8-14-13-4-3-12(24)7-15(13)25-20(14)21(26(16)19(27)9-23)11-2-5-17-18(6-11)31-10-30-17/h2-7,16,21,25H,8-10H2,1H3
InChIKeyVMMWGLRTRMVAQK-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.29
Rot. Bonds3

About methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 53237233) has the molecular formula C22H18ClFN2O5 and a molecular weight of 444.85 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID53237233
Molecular FormulaC22H18ClFN2O5
Molecular Weight444.85 g/mol
Exact Mass444.09
IUPAC Namemethyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3cc(F)ccc23)C(c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C22H18ClFN2O5/c1-29-22(28)16-8-14-13-4-3-12(24)7-15(13)25-20(14)21(26(16)19(27)9-23)11-2-5-17-18(6-11)31-10-30-17/h2-7,16,21,25H,8-10H2,1H3
InChIKeyVMMWGLRTRMVAQK-UHFFFAOYSA-N
XLogP3.29
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.29
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 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
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
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
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-[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
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
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 (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 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) is methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3cc(F)ccc23)C(c2ccc3c(c2)OCO3)N1C(=O)CCl.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VMMWGLRTRMVAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O5/c1-29-22(28)16-8-14-13-4-3-12(24)7-15(13)25-20(14)21(26(16)19(27)9-23)11-2-5-17-18(6-11)31-10-30-17/h2-7,16,21,25H,8-10H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 444.85 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 53237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).