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

C22H19ClN2O5 — CID 91112959

IUPAC(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCn1c2c(c3ccccc31)C[C@H](C(=O)OC(=O)CCl)N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O5/c1-25-16-5-3-2-4-13(16)14-9-15(22(27)30-19(26)10-23)24-20(21(14)25)12-6-7-17-18(8-12)29-11-28-17/h2-8,15,20,24H,9-11H2,1H3/t15-,20-/m1/s1
InChIKeyJFEJUFAQZGZRNM-FOIQADDNSA-N
MW426.86 g/mol
LogP2.82
Rot. Bonds3

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

(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 91112959) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID91112959
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCn1c2c(c3ccccc31)C[C@H](C(=O)OC(=O)CCl)N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O5/c1-25-16-5-3-2-4-13(16)14-9-15(22(27)30-19(26)10-23)24-20(21(14)25)12-6-7-17-18(8-12)29-11-28-17/h2-8,15,20,24H,9-11H2,1H3/t15-,20-/m1/s1
InChIKeyJFEJUFAQZGZRNM-FOIQADDNSA-N
XLogP2.82
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of (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) is (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is Cn1c2c(c3ccccc31)C[C@H](C(=O)OC(=O)CCl)N[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JFEJUFAQZGZRNM-FOIQADDNSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-25-16-5-3-2-4-13(16)14-9-15(22(27)30-19(26)10-23)24-20(21(14)25)12-6-7-17-18(8-12)29-11-28-17/h2-8,15,20,24H,9-11H2,1H3/t15-,20-/m1/s1.
What are the key properties of (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 426.86 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 91112959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).