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

C24H30FN3O2 — CID 68705994

IUPACtert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCCn1c(C)c(C)c2nccc(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)c21
InChIInChI=1S/C24H30FN3O2/c1-7-14-27-17(3)16(2)21-22(27)20(12-13-26-21)28(23(29)30-24(4,5)6)15-18-8-10-19(25)11-9-18/h8-13H,7,14-15H2,1-6H3
InChIKeyVEUGLSOSSKVDKQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP6.14
Rot. Bonds5

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

tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 68705994) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID68705994
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Nametert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCCn1c(C)c(C)c2nccc(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)c21
InChIInChI=1S/C24H30FN3O2/c1-7-14-27-17(3)16(2)21-22(27)20(12-13-26-21)28(23(29)30-24(4,5)6)15-18-8-10-19(25)11-9-18/h8-13H,7,14-15H2,1-6H3
InChIKeyVEUGLSOSSKVDKQ-UHFFFAOYSA-N
XLogP6.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (CID 68705994) is tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is CCCn1c(C)c(C)c2nccc(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is VEUGLSOSSKVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-7-14-27-17(3)16(2)21-22(27)20(12-13-26-21)28(23(29)30-24(4,5)6)15-18-8-10-19(25)11-9-18/h8-13H,7,14-15H2,1-6H3.
What are the key properties of tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 411.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68705994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).