tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

C25H26N2O2 — CID 130277134

IUPACtert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccnc2N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-25(2,3)29-24(28)21-17-20-15-10-16-26-23(20)27(21)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,21-22H,17H2,1-3H3
InChIKeyXOJOZBUCJAWZEH-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 130277134) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID130277134
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccnc2N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-25(2,3)29-24(28)21-17-20-15-10-16-26-23(20)27(21)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,21-22H,17H2,1-3H3
InChIKeyXOJOZBUCJAWZEH-UHFFFAOYSA-N
XLogP4.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (CID 130277134) is tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)C1Cc2cccnc2N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XOJOZBUCJAWZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-25(2,3)29-24(28)21-17-20-15-10-16-26-23(20)27(21)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,21-22H,17H2,1-3H3.
What are the key properties of tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 130277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).