3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol

C35H48N4O2 — CID 44533102

IUPAC3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(O)cc56)CC4)CC3)c2c1
InChIInChI=1S/C35H48N4O2/c40-28-8-10-34-30(22-28)32(24-36-34)26-12-18-38(19-13-26)16-6-4-2-1-3-5-7-17-39-20-14-27(15-21-39)33-25-37-35-11-9-29(41)23-31(33)35/h8-11,22-27,36-37,40-41H,1-7,12-21H2
InChIKeyTZTPOJATPVKAPH-UHFFFAOYSA-N
MW556.80 g/mol
LogP7.85
Rot. Bonds12

About 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol

3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol (PubChem CID 44533102) has the molecular formula C35H48N4O2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol
PubChem CID44533102
Molecular FormulaC35H48N4O2
Molecular Weight556.80 g/mol
Exact Mass556.38
IUPAC Name3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(O)cc56)CC4)CC3)c2c1
InChIInChI=1S/C35H48N4O2/c40-28-8-10-34-30(22-28)32(24-36-34)26-12-18-38(19-13-26)16-6-4-2-1-3-5-7-17-39-20-14-27(15-21-39)33-25-37-35-11-9-29(41)23-31(33)35/h8-11,22-27,36-37,40-41H,1-7,12-21H2
InChIKeyTZTPOJATPVKAPH-UHFFFAOYSA-N
XLogP7.85
TPSA78.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol?
The IUPAC name of 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol (CID 44533102) is 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol.
What is the SMILES notation for 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol?
The canonical SMILES for 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(O)cc56)CC4)CC3)c2c1.
What is the InChIKey of 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol?
The InChIKey is TZTPOJATPVKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2/c40-28-8-10-34-30(22-28)32(24-36-34)26-12-18-38(19-13-26)16-6-4-2-1-3-5-7-17-39-20-14-27(15-21-39)33-25-37-35-11-9-29(41)23-31(33)35/h8-11,22-27,36-37,40-41H,1-7,12-21H2.
What are the key properties of 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol?
3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol has a molecular weight of 556.80 g/mol, XLogP of 7.85, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol is sourced from PubChem (CID 44533102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).