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

C17H19ClN2O3 — CID 6545175

IUPACmethyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl
InChIInChI=1S/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyYTNZJAMWMLPAQY-ZDUSSCGKSA-N
MW334.80 g/mol
LogP2.57
Rot. Bonds2

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

methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 6545175) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID6545175
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namemethyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl
InChIInChI=1S/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyYTNZJAMWMLPAQY-ZDUSSCGKSA-N
XLogP2.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.57
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 (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate (CID 6545175) is methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl.
What is the InChIKey of methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YTNZJAMWMLPAQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 6545175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).