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

C22H17Cl3N2O5 — CID 175673437

IUPACmethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H17Cl3N2O5/c1-30-20(28)15-9-13-12-4-2-3-5-14(12)26-18(13)19(27(15)21(29)22(23,24)25)11-6-7-16-17(8-11)32-10-31-16/h2-8,15,19,26H,9-10H2,1H3/t15-,19-/m1/s1
InChIKeyNXCKBOFXLJPFKG-DNVCBOLYSA-N
MW495.75 g/mol
LogP4.28
Rot. Bonds2

About 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

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 (PubChem CID 175673437) has the molecular formula C22H17Cl3N2O5 and a molecular weight of 495.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID175673437
Molecular FormulaC22H17Cl3N2O5
Molecular Weight495.75 g/mol
Exact Mass494.02
IUPAC Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H17Cl3N2O5/c1-30-20(28)15-9-13-12-4-2-3-5-14(12)26-18(13)19(27(15)21(29)22(23,24)25)11-6-7-16-17(8-11)32-10-31-16/h2-8,15,19,26H,9-10H2,1H3/t15-,19-/m1/s1
InChIKeyNXCKBOFXLJPFKG-DNVCBOLYSA-N
XLogP4.28
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 54.28
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)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

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-(3-phenylprop-2-enoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91502675
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-(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 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 53237233
benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 58619978
methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
CID 10296596
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
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-(2-chloroacetyl)-8-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59120492
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is NXCKBOFXLJPFKG-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O5/c1-30-20(28)15-9-13-12-4-2-3-5-14(12)26-18(13)19(27(15)21(29)22(23,24)25)11-6-7-16-17(8-11)32-10-31-16/h2-8,15,19,26H,9-10H2,1H3/t15-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.75 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175673437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).