1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H20BrN5O — CID 71191264

IUPAC1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C22H20BrN5O/c1-13(29)28-8-5-14(6-9-28)20-11-17-21(18(23)12-25-22(17)27-20)26-16-2-3-19-15(10-16)4-7-24-19/h2-5,7,10-12,24H,6,8-9H2,1H3,(H2,25,26,27)
InChIKeyREDKNXXZHZJEJN-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.19
Rot. Bonds3

About 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 71191264) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID71191264
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C22H20BrN5O/c1-13(29)28-8-5-14(6-9-28)20-11-17-21(18(23)12-25-22(17)27-20)26-16-2-3-19-15(10-16)4-7-24-19/h2-5,7,10-12,24H,6,8-9H2,1H3,(H2,25,26,27)
InChIKeyREDKNXXZHZJEJN-UHFFFAOYSA-N
XLogP5.19
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 71191264) is 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is REDKNXXZHZJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-13(29)28-8-5-14(6-9-28)20-11-17-21(18(23)12-25-22(17)27-20)26-16-2-3-19-15(10-16)4-7-24-19/h2-5,7,10-12,24H,6,8-9H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 450.34 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 71191264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).