tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate

C18H18ClN3O2 — CID 162351577

IUPACtert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-n1ccc2c(Cl)ccnc21
InChIInChI=1S/C18H18ClN3O2/c1-18(2,3)24-17(23)21-14-6-4-5-7-15(14)22-11-9-12-13(19)8-10-20-16(12)22/h4-11H,1-3H3,(H,21,23)
InChIKeyIHZJBYWYJMABRY-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate

tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate (PubChem CID 162351577) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate
PubChem CID162351577
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nametert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-n1ccc2c(Cl)ccnc21
InChIInChI=1S/C18H18ClN3O2/c1-18(2,3)24-17(23)21-14-6-4-5-7-15(14)22-11-9-12-13(19)8-10-20-16(12)22/h4-11H,1-3H3,(H,21,23)
InChIKeyIHZJBYWYJMABRY-UHFFFAOYSA-N
XLogP5.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate (CID 162351577) is tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1-n1ccc2c(Cl)ccnc21.
What is the InChIKey of tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate?
The InChIKey is IHZJBYWYJMABRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-18(2,3)24-17(23)21-14-6-4-5-7-15(14)22-11-9-12-13(19)8-10-20-16(12)22/h4-11H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate?
tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate has a molecular weight of 343.81 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloropyrrolo[2,3-b]pyridin-1-yl)phenyl]carbamate is sourced from PubChem (CID 162351577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).