methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate

C21H21BrN4O2 — CID 177301432

IUPACmethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1
InChIInChI=1S/C21H21BrN4O2/c1-25-16(11-17-18(22)5-8-23-20(17)25)13-26-9-6-14(7-10-26)19-4-3-15(12-24-19)21(27)28-2/h3-6,8,11-12H,7,9-10,13H2,1-2H3
InChIKeyLZHMSYWJWBLPHH-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.81
Rot. Bonds4

About methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate

methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate (PubChem CID 177301432) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
PubChem CID177301432
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Namemethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1
InChIInChI=1S/C21H21BrN4O2/c1-25-16(11-17-18(22)5-8-23-20(17)25)13-26-9-6-14(7-10-26)19-4-3-15(12-24-19)21(27)28-2/h3-6,8,11-12H,7,9-10,13H2,1-2H3
InChIKeyLZHMSYWJWBLPHH-UHFFFAOYSA-N
XLogP3.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate (CID 177301432) is methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1.
What is the InChIKey of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?
The InChIKey is LZHMSYWJWBLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-25-16(11-17-18(22)5-8-23-20(17)25)13-26-9-6-14(7-10-26)19-4-3-15(12-24-19)21(27)28-2/h3-6,8,11-12H,7,9-10,13H2,1-2H3.
What are the key properties of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?
methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate has a molecular weight of 441.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 177301432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).