3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

C23H24N4O3 — CID 177381168

IUPAC3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3cc4ccncc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C23H24N4O3/c28-22(19-14-16-7-8-24-15-20(16)25-19)27-12-10-26(11-13-27)9-3-6-21-17-4-1-2-5-18(17)23(29)30-21/h1-2,4-5,7-8,14-15,21,25H,3,6,9-13H2
InChIKeyPMAHJLHFFBRAQQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.01
Rot. Bonds5

About 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (PubChem CID 177381168) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
PubChem CID177381168
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3cc4ccncc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C23H24N4O3/c28-22(19-14-16-7-8-24-15-20(16)25-19)27-12-10-26(11-13-27)9-3-6-21-17-4-1-2-5-18(17)23(29)30-21/h1-2,4-5,7-8,14-15,21,25H,3,6,9-13H2
InChIKeyPMAHJLHFFBRAQQ-UHFFFAOYSA-N
XLogP3.01
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (CID 177381168) is 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is O=C1OC(CCCN2CCN(C(=O)c3cc4ccncc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The InChIKey is PMAHJLHFFBRAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-22(19-14-16-7-8-24-15-20(16)25-19)27-12-10-26(11-13-27)9-3-6-21-17-4-1-2-5-18(17)23(29)30-21/h1-2,4-5,7-8,14-15,21,25H,3,6,9-13H2.
What are the key properties of 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one has a molecular weight of 404.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 177381168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).