ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate

C41H39Cl2N7O8 — CID 157213799

IUPACethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cnc(OC)nc1OC.CCOC(=O)c1c(-c2cnc(OC)nc2OC)c2cc(Cl)ccc2n1Cc1ccnc(C)c1
InChIInChI=1S/C24H23ClN4O4.C17H16ClN3O4/c1-5-33-23(30)21-20(18-12-27-24(32-4)28-22(18)31-3)17-11-16(25)6-7-19(17)29(21)13-15-8-9-26-14(2)10-15;1-4-25-16(22)14-13(10-7-9(18)5-6-12(10)20-14)11-8-19-17(24-3)21-15(11)23-2/h6-12H,5,13H2,1-4H3;5-8,20H,4H2,1-3H3
InChIKeyASELJHGUFDHODB-UHFFFAOYSA-N
MW828.71 g/mol
LogP8.17
Rot. Bonds12

About ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate

ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate (PubChem CID 157213799) has the molecular formula C41H39Cl2N7O8 and a molecular weight of 828.71 g/mol. Its IUPAC name is ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate
PubChem CID157213799
Molecular FormulaC41H39Cl2N7O8
Molecular Weight828.71 g/mol
Exact Mass827.22
IUPAC Nameethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cnc(OC)nc1OC.CCOC(=O)c1c(-c2cnc(OC)nc2OC)c2cc(Cl)ccc2n1Cc1ccnc(C)c1
InChIInChI=1S/C24H23ClN4O4.C17H16ClN3O4/c1-5-33-23(30)21-20(18-12-27-24(32-4)28-22(18)31-3)17-11-16(25)6-7-19(17)29(21)13-15-8-9-26-14(2)10-15;1-4-25-16(22)14-13(10-7-9(18)5-6-12(10)20-14)11-8-19-17(24-3)21-15(11)23-2/h6-12H,5,13H2,1-4H3;5-8,20H,4H2,1-3H3
InChIKeyASELJHGUFDHODB-UHFFFAOYSA-N
XLogP8.17
TPSA174.69 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.71
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate with MolForge

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Related Compounds

bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;ethyl 5-chloro-1-[(4-methylphenyl)methyl]-3-phenylsulfanylindole-2-carboxylate;ethyl 5-chloro-3-phenylsulfanyl-1H-indole-2-carboxylate;methane
CID 160926042
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
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CID 58132497
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
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CID 135939797
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
CID 58132323
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CID 70285355
ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate
CID 66673325
ethyl 5-chloro-3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 137174932
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 57401092

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate (CID 157213799) is ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cnc(OC)nc1OC.CCOC(=O)c1c(-c2cnc(OC)nc2OC)c2cc(Cl)ccc2n1Cc1ccnc(C)c1.
What is the InChIKey of ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate?
The InChIKey is ASELJHGUFDHODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4.C17H16ClN3O4/c1-5-33-23(30)21-20(18-12-27-24(32-4)28-22(18)31-3)17-11-16(25)6-7-19(17)29(21)13-15-8-9-26-14(2)10-15;1-4-25-16(22)14-13(10-7-9(18)5-6-12(10)20-14)11-8-19-17(24-3)21-15(11)23-2/h6-12H,5,13H2,1-4H3;5-8,20H,4H2,1-3H3.
What are the key properties of ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate?
ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate has a molecular weight of 828.71 g/mol, XLogP of 8.17, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylate;ethyl 5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-1-[(2-methyl-4-pyridinyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 157213799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).