2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid

C27H28N4O4 — CID 118451162

IUPAC2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid
SMILESN#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(CC(=O)O)cc5c4)CC3)c2c1
InChIInChI=1S/C27H28N4O4/c28-16-18-3-5-24-22(12-18)23(17-29-24)25(32)2-1-7-30-8-10-31(11-9-30)20-4-6-26-19(13-20)14-21(35-26)15-27(33)34/h3-6,12-14,17,25,29,32H,1-2,7-11,15H2,(H,33,34)
InChIKeyBWTLVCPXVRTJDW-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.05
Rot. Bonds8

About 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid

2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid (PubChem CID 118451162) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid
PubChem CID118451162
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid
SMILESN#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(CC(=O)O)cc5c4)CC3)c2c1
InChIInChI=1S/C27H28N4O4/c28-16-18-3-5-24-22(12-18)23(17-29-24)25(32)2-1-7-30-8-10-31(11-9-30)20-4-6-26-19(13-20)14-21(35-26)15-27(33)34/h3-6,12-14,17,25,29,32H,1-2,7-11,15H2,(H,33,34)
InChIKeyBWTLVCPXVRTJDW-UHFFFAOYSA-N
XLogP4.05
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid (CID 118451162) is 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid is N#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(CC(=O)O)cc5c4)CC3)c2c1.
What is the InChIKey of 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid?
The InChIKey is BWTLVCPXVRTJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-16-18-3-5-24-22(12-18)23(17-29-24)25(32)2-1-7-30-8-10-31(11-9-30)20-4-6-26-19(13-20)14-21(35-26)15-27(33)34/h3-6,12-14,17,25,29,32H,1-2,7-11,15H2,(H,33,34).
What are the key properties of 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid?
2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-yl]acetic acid is sourced from PubChem (CID 118451162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).