2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride

C73H82BrCl3N5O22P — CID 157392163

IUPAC2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride
SMILESBrCCOC1CCCCO1.CCOC(=O)c1cc2cc(OC)ccc2[nH]1.COc1ccc2c(c1)c(C=O)c1n2CCOC1=O.COc1ccc2c(c1)cc(C(=O)O)n2CCO.COc1ccc2c(c1)cc(C(=O)O)n2CCOC1CCCCO1.COc1ccc2c(c1)cc1n2CCOC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C17H21NO5.C13H11NO4.C12H13NO4.C12H11NO3.C12H13NO3.C7H13BrO2.Cl3OP/c1-21-13-5-6-14-12(10-13)11-15(17(19)20)18(14)7-9-23-16-4-2-3-8-22-16;1-17-8-2-3-11-9(6-8)10(7-15)12-13(16)18-5-4-14(11)12;1-17-9-2-3-10-8(6-9)7-11(12(15)16)13(10)4-5-14;1-15-9-2-3-10-8(6-9)7-11-12(14)16-5-4-13(10)11;1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11;8-4-6-10-7-3-1-2-5-9-7;1-5(2,3)4/h5-6,10-11,16H,2-4,7-9H2,1H3,(H,19,20);2-3,6-7H,4-5H2,1H3;2-3,6-7,14H,4-5H2,1H3,(H,15,16);2-3,6-7H,4-5H2,1H3;4-7,13H,3H2,1-2H3;7H,1-6H2;
InChIKeyBMDDRWKHWLSWSH-UHFFFAOYSA-N
MW1598.71 g/mol
LogP14.77
Rot. Bonds19

About 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride

2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride (PubChem CID 157392163) has the molecular formula C73H82BrCl3N5O22P and a molecular weight of 1598.71 g/mol. Its IUPAC name is 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride.

Molecular Properties

Compound Name2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride
PubChem CID157392163
Molecular FormulaC73H82BrCl3N5O22P
Molecular Weight1598.71 g/mol
Exact Mass1595.34
IUPAC Name2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride
SMILESBrCCOC1CCCCO1.CCOC(=O)c1cc2cc(OC)ccc2[nH]1.COc1ccc2c(c1)c(C=O)c1n2CCOC1=O.COc1ccc2c(c1)cc(C(=O)O)n2CCO.COc1ccc2c(c1)cc(C(=O)O)n2CCOC1CCCCO1.COc1ccc2c(c1)cc1n2CCOC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C17H21NO5.C13H11NO4.C12H13NO4.C12H11NO3.C12H13NO3.C7H13BrO2.Cl3OP/c1-21-13-5-6-14-12(10-13)11-15(17(19)20)18(14)7-9-23-16-4-2-3-8-22-16;1-17-8-2-3-11-9(6-8)10(7-15)12-13(16)18-5-4-14(11)12;1-17-9-2-3-10-8(6-9)7-11(12(15)16)13(10)4-5-14;1-15-9-2-3-10-8(6-9)7-11-12(14)16-5-4-13(10)11;1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11;8-4-6-10-7-3-1-2-5-9-7;1-5(2,3)4/h5-6,10-11,16H,2-4,7-9H2,1H3,(H,19,20);2-3,6-7H,4-5H2,1H3;2-3,6-7,14H,4-5H2,1H3,(H,15,16);2-3,6-7H,4-5H2,1H3;4-7,13H,3H2,1-2H3;7H,1-6H2;
InChIKeyBMDDRWKHWLSWSH-UHFFFAOYSA-N
XLogP14.77
TPSA326.45 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.71
LogP ≤ 514.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride?
The IUPAC name of 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride (CID 157392163) is 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride.
What is the SMILES notation for 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride?
The canonical SMILES for 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride is BrCCOC1CCCCO1.CCOC(=O)c1cc2cc(OC)ccc2[nH]1.COc1ccc2c(c1)c(C=O)c1n2CCOC1=O.COc1ccc2c(c1)cc(C(=O)O)n2CCO.COc1ccc2c(c1)cc(C(=O)O)n2CCOC1CCCCO1.COc1ccc2c(c1)cc1n2CCOC1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride?
The InChIKey is BMDDRWKHWLSWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5.C13H11NO4.C12H13NO4.C12H11NO3.C12H13NO3.C7H13BrO2.Cl3OP/c1-21-13-5-6-14-12(10-13)11-15(17(19)20)18(14)7-9-23-16-4-2-3-8-22-16;1-17-8-2-3-11-9(6-8)10(7-15)12-13(16)18-5-4-14(11)12;1-17-9-2-3-10-8(6-9)7-11(12(15)16)13(10)4-5-14;1-15-9-2-3-10-8(6-9)7-11-12(14)16-5-4-13(10)11;1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11;8-4-6-10-7-3-1-2-5-9-7;1-5(2,3)4/h5-6,10-11,16H,2-4,7-9H2,1H3,(H,19,20);2-3,6-7H,4-5H2,1H3;2-3,6-7,14H,4-5H2,1H3,(H,15,16);2-3,6-7H,4-5H2,1H3;4-7,13H,3H2,1-2H3;7H,1-6H2;.
What are the key properties of 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride?
2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride has a molecular weight of 1598.71 g/mol, XLogP of 14.77, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)oxane;ethyl 5-methoxy-1H-indole-2-carboxylate;1-(2-hydroxyethyl)-5-methoxyindole-2-carboxylic acid;8-methoxy-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-one;5-methoxy-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylic acid;8-methoxy-1-oxo-3,4-dihydro-[1,4]oxazino[4,3-a]indole-10-carbaldehyde;phosphoryl trichloride is sourced from PubChem (CID 157392163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).