3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate

C21H22Br2N6O3 — CID 139485187

IUPAC3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(=O)Nc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.Nc1cc2c(Br)c[nH]c2cn1
InChIInChI=1S/C14H16BrN3O3.C7H6BrN3/c1-8(19)17-12-5-9-10(15)7-18(11(9)6-16-12)13(20)21-14(2,3)4;8-5-2-10-6-3-11-7(9)1-4(5)6/h5-7H,1-4H3,(H,16,17,19);1-3,10H,(H2,9,11)
InChIKeyQSVLGEXTPWQSOB-UHFFFAOYSA-N
MW566.25 g/mol
LogP5.45
Rot. Bonds1

About 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate

3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 139485187) has the molecular formula C21H22Br2N6O3 and a molecular weight of 566.25 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID139485187
Molecular FormulaC21H22Br2N6O3
Molecular Weight566.25 g/mol
Exact Mass564.01
IUPAC Name3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(=O)Nc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.Nc1cc2c(Br)c[nH]c2cn1
InChIInChI=1S/C14H16BrN3O3.C7H6BrN3/c1-8(19)17-12-5-9-10(15)7-18(11(9)6-16-12)13(20)21-14(2,3)4;8-5-2-10-6-3-11-7(9)1-4(5)6/h5-7H,1-4H3,(H,16,17,19);1-3,10H,(H2,9,11)
InChIKeyQSVLGEXTPWQSOB-UHFFFAOYSA-N
XLogP5.45
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.25
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate (CID 139485187) is 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate is CC(=O)Nc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.Nc1cc2c(Br)c[nH]c2cn1.
What is the InChIKey of 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is QSVLGEXTPWQSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3.C7H6BrN3/c1-8(19)17-12-5-9-10(15)7-18(11(9)6-16-12)13(20)21-14(2,3)4;8-5-2-10-6-3-11-7(9)1-4(5)6/h5-7H,1-4H3,(H,16,17,19);1-3,10H,(H2,9,11).
What are the key properties of 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate?
3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 566.25 g/mol, XLogP of 5.45, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 139485187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).