tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate

C21H24FN3O2 — CID 68704797

IUPACtert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)ccnc2c1C
InChIInChI=1S/C21H24FN3O2/c1-13-14(2)24-19-17(10-11-23-18(13)19)25(20(26)27-21(3,4)5)12-15-6-8-16(22)9-7-15/h6-11,24H,12H2,1-5H3
InChIKeyZANODNHDDQCJLE-UHFFFAOYSA-N
MW369.44 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 68704797) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID68704797
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)ccnc2c1C
InChIInChI=1S/C21H24FN3O2/c1-13-14(2)24-19-17(10-11-23-18(13)19)25(20(26)27-21(3,4)5)12-15-6-8-16(22)9-7-15/h6-11,24H,12H2,1-5H3
InChIKeyZANODNHDDQCJLE-UHFFFAOYSA-N
XLogP5.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (CID 68704797) is tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is Cc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)ccnc2c1C.
What is the InChIKey of tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is ZANODNHDDQCJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-13-14(2)24-19-17(10-11-23-18(13)19)25(20(26)27-21(3,4)5)12-15-6-8-16(22)9-7-15/h6-11,24H,12H2,1-5H3.
What are the key properties of tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 369.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68704797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).