1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H20ClN3O2 — CID 122183173

IUPAC1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1
InChIInChI=1S/C25H20ClN3O2/c1-15(30)29-9-8-17-10-16(6-7-18(17)14-29)19-11-21-22(13-28-25(21)27-12-19)24(31)20-4-2-3-5-23(20)26/h2-7,10-13H,8-9,14H2,1H3,(H,27,28)
InChIKeyCSZDODQDQINNHM-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.02
Rot. Bonds3

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

1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 122183173) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID122183173
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1
InChIInChI=1S/C25H20ClN3O2/c1-15(30)29-9-8-17-10-16(6-7-18(17)14-29)19-11-21-22(13-28-25(21)27-12-19)24(31)20-4-2-3-5-23(20)26/h2-7,10-13H,8-9,14H2,1H3,(H,27,28)
InChIKeyCSZDODQDQINNHM-UHFFFAOYSA-N
XLogP5.02
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 122183173) is 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1.
What is the InChIKey of 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CSZDODQDQINNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-15(30)29-9-8-17-10-16(6-7-18(17)14-29)19-11-21-22(13-28-25(21)27-12-19)24(31)20-4-2-3-5-23(20)26/h2-7,10-13H,8-9,14H2,1H3,(H,27,28).
What are the key properties of 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 429.91 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 122183173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).