2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C19H15BrN4O — CID 46866425

IUPAC2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIInChI=1S/C19H15BrN4O/c20-17-6-2-1-5-16(17)19(25)24-15-9-12-8-14(23-18(12)22-11-15)10-13-4-3-7-21-13/h1-9,11,21H,10H2,(H,22,23)(H,24,25)
InChIKeyDZJWVPHWQSPJDD-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.50
Rot. Bonds4

About 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 46866425) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID46866425
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIInChI=1S/C19H15BrN4O/c20-17-6-2-1-5-16(17)19(25)24-15-9-12-8-14(23-18(12)22-11-15)10-13-4-3-7-21-13/h1-9,11,21H,10H2,(H,22,23)(H,24,25)
InChIKeyDZJWVPHWQSPJDD-UHFFFAOYSA-N
XLogP4.50
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 46866425) is 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is DZJWVPHWQSPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c20-17-6-2-1-5-16(17)19(25)24-15-9-12-8-14(23-18(12)22-11-15)10-13-4-3-7-21-13/h1-9,11,21H,10H2,(H,22,23)(H,24,25).
What are the key properties of 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 395.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1H-pyrrol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 46866425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).