1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione

C30H26N4O2 — CID 51580090

IUPAC1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CC[C@H]1C=Nc2ccccc21
InChIInChI=1S/C30H26N4O2/c1-21-29-27(18-28(35)32(21)17-16-23-19-31-26-15-9-8-14-25(23)26)33(20-22-10-4-2-5-11-22)34(30(29)36)24-12-6-3-7-13-24/h2-15,18-19,23H,16-17,20H2,1H3/t23-/m0/s1
InChIKeyNWAFOKGCCXMOKB-QHCPKHFHSA-N
MW474.56 g/mol
LogP5.20
Rot. Bonds6

About 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione

1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 51580090) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID51580090
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CC[C@H]1C=Nc2ccccc21
InChIInChI=1S/C30H26N4O2/c1-21-29-27(18-28(35)32(21)17-16-23-19-31-26-15-9-8-14-25(23)26)33(20-22-10-4-2-5-11-22)34(30(29)36)24-12-6-3-7-13-24/h2-15,18-19,23H,16-17,20H2,1H3/t23-/m0/s1
InChIKeyNWAFOKGCCXMOKB-QHCPKHFHSA-N
XLogP5.20
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione (CID 51580090) is 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CC[C@H]1C=Nc2ccccc21.
What is the InChIKey of 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is NWAFOKGCCXMOKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-21-29-27(18-28(35)32(21)17-16-23-19-31-26-15-9-8-14-25(23)26)33(20-22-10-4-2-5-11-22)34(30(29)36)24-12-6-3-7-13-24/h2-15,18-19,23H,16-17,20H2,1H3/t23-/m0/s1.
What are the key properties of 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione?
1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 474.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-[(3R)-3H-indol-3-yl]ethyl]-4-methyl-2-phenylpyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 51580090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).