ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

C18H21ClN2O4 — CID 42108608

IUPACethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@]1(C)c2[nH]c3ccc(OC)cc3c2CCN1C(=O)CCl
InChIInChI=1S/C18H21ClN2O4/c1-4-25-17(23)18(2)16-12(7-8-21(18)15(22)10-19)13-9-11(24-3)5-6-14(13)20-16/h5-6,9,20H,4,7-8,10H2,1-3H3/t18-/m0/s1
InChIKeyORSGRBGGAGVKRN-SFHVURJKSA-N
MW364.83 g/mol
LogP2.58
Rot. Bonds4

About ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 42108608) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID42108608
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Nameethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@]1(C)c2[nH]c3ccc(OC)cc3c2CCN1C(=O)CCl
InChIInChI=1S/C18H21ClN2O4/c1-4-25-17(23)18(2)16-12(7-8-21(18)15(22)10-19)13-9-11(24-3)5-6-14(13)20-16/h5-6,9,20H,4,7-8,10H2,1-3H3/t18-/m0/s1
InChIKeyORSGRBGGAGVKRN-SFHVURJKSA-N
XLogP2.58
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 132992876
ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 146507209
(2R)-12-methoxy-2-methyl-5λ6-thia-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene 5,5-dioxide
CID 134949218
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
(1R)-N-ethyl-6-methoxy-1'-methyl-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016026
1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone
CID 126474315
ethyl 6-methoxy-3-phenyl-1,2,4,9-tetrahydrocarbazole-3-carboxylate
CID 70535381
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (CID 42108608) is ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)[C@]1(C)c2[nH]c3ccc(OC)cc3c2CCN1C(=O)CCl.
What is the InChIKey of ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is ORSGRBGGAGVKRN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-4-25-17(23)18(2)16-12(7-8-21(18)15(22)10-19)13-9-11(24-3)5-6-14(13)20-16/h5-6,9,20H,4,7-8,10H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 42108608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).