methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate

C20H21BrN2O3 — CID 24828431

IUPACmethyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate
SMILESCCCCC1(C(=O)OC)c2ncccc2C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-4-11-20(19(25)26-2)17-16(6-5-12-22-17)18(24)23(20)13-14-7-9-15(21)10-8-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyFZTLHFYCUAJCIP-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.06
Rot. Bonds6

About methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate

methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate (PubChem CID 24828431) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate
PubChem CID24828431
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Namemethyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate
SMILESCCCCC1(C(=O)OC)c2ncccc2C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-4-11-20(19(25)26-2)17-16(6-5-12-22-17)18(24)23(20)13-14-7-9-15(21)10-8-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyFZTLHFYCUAJCIP-UHFFFAOYSA-N
XLogP4.06
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate?
The IUPAC name of methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate (CID 24828431) is methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate is CCCCC1(C(=O)OC)c2ncccc2C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate?
The InChIKey is FZTLHFYCUAJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-4-11-20(19(25)26-2)17-16(6-5-12-22-17)18(24)23(20)13-14-7-9-15(21)10-8-14/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate?
methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromophenyl)methyl]-7-butyl-5-oxopyrrolo[3,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 24828431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).