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

C18H18N2O2 — CID 69193959

IUPACtert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cnccc21
InChIInChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15-9-10-19-12-14(15)11-16(20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyABTBHMMPLMFUFD-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.49
Rot. Bonds1

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

tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 69193959) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID69193959
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nametert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cnccc21
InChIInChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15-9-10-19-12-14(15)11-16(20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyABTBHMMPLMFUFD-UHFFFAOYSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-thiophen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 135061190
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
CID 122200469
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71125125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate (CID 69193959) is tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cnccc21.
What is the InChIKey of tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ABTBHMMPLMFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15-9-10-19-12-14(15)11-16(20)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 69193959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).