tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate

C22H25ClFN3O2 — CID 59724194

IUPACtert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate
SMILESCC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClFN3O2/c1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h5-9,12-14,25H,10-11H2,1-4H3
InChIKeyMPNNPFIVADVUKF-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate

tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate (PubChem CID 59724194) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate
PubChem CID59724194
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Nametert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate
SMILESCC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClFN3O2/c1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h5-9,12-14,25H,10-11H2,1-4H3
InChIKeyMPNNPFIVADVUKF-UHFFFAOYSA-N
XLogP5.90
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate (CID 59724194) is tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate is CC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is MPNNPFIVADVUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h5-9,12-14,25H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 417.91 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 59724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).