4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

C14H11BrClN3 — CID 66415619

IUPAC4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C14H11BrClN3/c15-10-3-4-13(12(16)6-10)18-7-9-8-19-14-11(9)2-1-5-17-14/h1-6,8,18H,7H2,(H,17,19)
InChIKeyYFYHAGGLIFZYNU-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.59
Rot. Bonds3

About 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (PubChem CID 66415619) has the molecular formula C14H11BrClN3 and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
PubChem CID66415619
Molecular FormulaC14H11BrClN3
Molecular Weight336.62 g/mol
Exact Mass334.98
IUPAC Name4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C14H11BrClN3/c15-10-3-4-13(12(16)6-10)18-7-9-8-19-14-11(9)2-1-5-17-14/h1-6,8,18H,7H2,(H,17,19)
InChIKeyYFYHAGGLIFZYNU-UHFFFAOYSA-N
XLogP4.59
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine
CID 66416413
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
4-chloro-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416780
4-bromo-2-chloro-N-(quinolin-4-ylmethyl)aniline
CID 63866864
2,6-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416280
3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 107572383
4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
CID 66415295
2,5-difluoro-4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 103584688
4-fluoro-2-methoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415463
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (CID 66415619) is 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is Clc1cc(Br)ccc1NCc1c[nH]c2ncccc12.
What is the InChIKey of 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The InChIKey is YFYHAGGLIFZYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3/c15-10-3-4-13(12(16)6-10)18-7-9-8-19-14-11(9)2-1-5-17-14/h1-6,8,18H,7H2,(H,17,19).
What are the key properties of 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline has a molecular weight of 336.62 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 66415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).