6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C26H21N5O — CID 44593854

IUPAC6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)
InChIKeyZTKOUSVWVUFWQC-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.56
Rot. Bonds3

About 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 44593854) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID44593854
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)
InChIKeyZTKOUSVWVUFWQC-UHFFFAOYSA-N
XLogP4.56
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 44593854) is 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZTKOUSVWVUFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32).
What are the key properties of 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 419.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 44593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).