lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride

C34H36AlCl2LiN4O5 — CID 158875204

IUPAClithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride
SMILESCCOC(=O)c1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1.COc1cnc2c(c1)cc(CO)n2Cc1ccc(Cl)cc1.[AlH3].[H-].[Li+]
InChIInChI=1S/C18H17ClN2O3.C16H15ClN2O2.Al.Li.4H/c1-3-24-18(22)16-9-13-8-15(23-2)10-20-17(13)21(16)11-12-4-6-14(19)7-5-12;1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11;;;;;;/h4-10H,3,11H2,1-2H3;2-8,20H,9-10H2,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyFFXAEJXZCMCUNY-UHFFFAOYSA-N
MW685.51 g/mol
LogP3.09
Rot. Bonds9

About lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride

lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride (PubChem CID 158875204) has the molecular formula C34H36AlCl2LiN4O5 and a molecular weight of 685.51 g/mol. Its IUPAC name is lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride.

Molecular Properties

Compound Namelithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride
PubChem CID158875204
Molecular FormulaC34H36AlCl2LiN4O5
Molecular Weight685.51 g/mol
Exact Mass684.20
IUPAC Namelithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride
SMILESCCOC(=O)c1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1.COc1cnc2c(c1)cc(CO)n2Cc1ccc(Cl)cc1.[AlH3].[H-].[Li+]
InChIInChI=1S/C18H17ClN2O3.C16H15ClN2O2.Al.Li.4H/c1-3-24-18(22)16-9-13-8-15(23-2)10-20-17(13)21(16)11-12-4-6-14(19)7-5-12;1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11;;;;;;/h4-10H,3,11H2,1-2H3;2-8,20H,9-10H2,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyFFXAEJXZCMCUNY-UHFFFAOYSA-N
XLogP3.09
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride?
The IUPAC name of lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride (CID 158875204) is lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride.
What is the SMILES notation for lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride?
The canonical SMILES for lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride is CCOC(=O)c1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1.COc1cnc2c(c1)cc(CO)n2Cc1ccc(Cl)cc1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride?
The InChIKey is FFXAEJXZCMCUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3.C16H15ClN2O2.Al.Li.4H/c1-3-24-18(22)16-9-13-8-15(23-2)10-20-17(13)21(16)11-12-4-6-14(19)7-5-12;1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11;;;;;;/h4-10H,3,11H2,1-2H3;2-8,20H,9-10H2,1H3;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride?
lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride has a molecular weight of 685.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]methanol;ethyl 1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;hydride is sourced from PubChem (CID 158875204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).