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

C16H17ClN2O3 — CID 4555562

IUPACmethyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl
InChIInChI=1S/C16H17ClN2O3/c1-16(15(21)22-2)14-11(7-8-19(16)13(20)9-17)10-5-3-4-6-12(10)18-14/h3-6,18H,7-9H2,1-2H3
InChIKeyBCSIRYFYAKLJDK-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.18
Rot. Bonds2

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

methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 4555562) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID4555562
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl
InChIInChI=1S/C16H17ClN2O3/c1-16(15(21)22-2)14-11(7-8-19(16)13(20)9-17)10-5-3-4-6-12(10)18-14/h3-6,18H,7-9H2,1-2H3
InChIKeyBCSIRYFYAKLJDK-UHFFFAOYSA-N
XLogP2.18
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (CID 4555562) is methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is COC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl.
What is the InChIKey of methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is BCSIRYFYAKLJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-16(15(21)22-2)14-11(7-8-19(16)13(20)9-17)10-5-3-4-6-12(10)18-14/h3-6,18H,7-9H2,1-2H3.
What are the key properties of methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 4555562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).