5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C32H32N4O4 — CID 118551828

IUPAC5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H32N4O4/c33-20-24-18-23(6-9-31(24)40-26-10-16-39-17-11-26)27-2-1-3-29-28(27)19-30(34-29)22-4-7-25(8-5-22)35-12-14-36(15-13-35)32(38)21-37/h1-9,18-19,26,34,37H,10-17,21H2
InChIKeyJZGFPRDNNJQKCV-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.57
Rot. Bonds6

About 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551828) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551828
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H32N4O4/c33-20-24-18-23(6-9-31(24)40-26-10-16-39-17-11-26)27-2-1-3-29-28(27)19-30(34-29)22-4-7-25(8-5-22)35-12-14-36(15-13-35)32(38)21-37/h1-9,18-19,26,34,37H,10-17,21H2
InChIKeyJZGFPRDNNJQKCV-UHFFFAOYSA-N
XLogP4.57
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551828) is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is JZGFPRDNNJQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c33-20-24-18-23(6-9-31(24)40-26-10-16-39-17-11-26)27-2-1-3-29-28(27)19-30(34-29)22-4-7-25(8-5-22)35-12-14-36(15-13-35)32(38)21-37/h1-9,18-19,26,34,37H,10-17,21H2.
What are the key properties of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 536.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).