6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C24H28N4O3 — CID 155534567

IUPAC6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H28N4O3/c1-2-3-9-28-17-21(20-7-8-25-22(20)24(28)31)18-5-4-6-19(16-18)23(30)27-12-10-26(11-13-27)14-15-29/h2,4-8,16-17,25,29H,1,3,9-15H2
InChIKeyBIWUSHWRFMMMGV-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.32
Rot. Bonds7

About 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 155534567) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID155534567
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H28N4O3/c1-2-3-9-28-17-21(20-7-8-25-22(20)24(28)31)18-5-4-6-19(16-18)23(30)27-12-10-26(11-13-27)14-15-29/h2,4-8,16-17,25,29H,1,3,9-15H2
InChIKeyBIWUSHWRFMMMGV-UHFFFAOYSA-N
XLogP2.32
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 155534567) is 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is BIWUSHWRFMMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-3-9-28-17-21(20-7-8-25-22(20)24(28)31)18-5-4-6-19(16-18)23(30)27-12-10-26(11-13-27)14-15-29/h2,4-8,16-17,25,29H,1,3,9-15H2.
What are the key properties of 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 420.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155534567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).