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

C27H31ClN2O5 — CID 132992876

IUPACethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCCOc1ccc(C2CN(C(=O)CCl)C(C)(C(=O)OCC)c3[nH]c4ccccc4c32)cc1OC
InChIInChI=1S/C27H31ClN2O5/c1-5-13-35-21-12-11-17(14-22(21)33-4)19-16-30(23(31)15-28)27(3,26(32)34-6-2)25-24(19)18-9-7-8-10-20(18)29-25/h7-12,14,19,29H,5-6,13,15-16H2,1-4H3
InChIKeyPGYRJPUXBDVEQD-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.96
Rot. Bonds8

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

ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 132992876) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID132992876
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Nameethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCCOc1ccc(C2CN(C(=O)CCl)C(C)(C(=O)OCC)c3[nH]c4ccccc4c32)cc1OC
InChIInChI=1S/C27H31ClN2O5/c1-5-13-35-21-12-11-17(14-22(21)33-4)19-16-30(23(31)15-28)27(3,26(32)34-6-2)25-24(19)18-9-7-8-10-20(18)29-25/h7-12,14,19,29H,5-6,13,15-16H2,1-4H3
InChIKeyPGYRJPUXBDVEQD-UHFFFAOYSA-N
XLogP4.96
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824292
4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835461
4-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836821
9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835773
(2S,9R)-4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372605
4-butan-2-yl-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4837174
(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372748
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836786
4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 4835272
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95373311
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (CID 132992876) is ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is CCCOc1ccc(C2CN(C(=O)CCl)C(C)(C(=O)OCC)c3[nH]c4ccccc4c32)cc1OC.
What is the InChIKey of ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is PGYRJPUXBDVEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-5-13-35-21-12-11-17(14-22(21)33-4)19-16-30(23(31)15-28)27(3,26(32)34-6-2)25-24(19)18-9-7-8-10-20(18)29-25/h7-12,14,19,29H,5-6,13,15-16H2,1-4H3.
What are the key properties of ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroacetyl)-4-(3-methoxy-4-propoxyphenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 132992876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).