tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate

C22H20N2O2 — CID 16741844

IUPACtert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3ccccc3c2)cc2ccncc21
InChIInChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)24-19(13-18-10-11-23-14-20(18)24)17-9-8-15-6-4-5-7-16(15)12-17/h4-14H,1-3H3
InChIKeyKPEAYEBFIRCIPP-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.64
Rot. Bonds1

About tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 16741844) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID16741844
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3ccccc3c2)cc2ccncc21
InChIInChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)24-19(13-18-10-11-23-14-20(18)24)17-9-8-15-6-4-5-7-16(15)12-17/h4-14H,1-3H3
InChIKeyKPEAYEBFIRCIPP-UHFFFAOYSA-N
XLogP5.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate (CID 16741844) is tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3ccccc3c2)cc2ccncc21.
What is the InChIKey of tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is KPEAYEBFIRCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)24-19(13-18-10-11-23-14-20(18)24)17-9-8-15-6-4-5-7-16(15)12-17/h4-14H,1-3H3.
What are the key properties of tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 16741844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).