3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol

C26H31N3O2 — CID 21469360

IUPAC3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol
SMILESCOc1ccc2c(CCCCN3CCC(c4c[nH]c5ccc(O)cc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H31N3O2/c1-31-21-6-7-22-19(16-27-26(22)15-21)4-2-3-11-29-12-9-18(10-13-29)24-17-28-25-8-5-20(30)14-23(24)25/h5-8,14-18,27-28,30H,2-4,9-13H2,1H3
InChIKeyJGYXNZUKTBMTLB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.57
Rot. Bonds7

About 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol

3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol (PubChem CID 21469360) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol
PubChem CID21469360
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol
SMILESCOc1ccc2c(CCCCN3CCC(c4c[nH]c5ccc(O)cc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H31N3O2/c1-31-21-6-7-22-19(16-27-26(22)15-21)4-2-3-11-29-12-9-18(10-13-29)24-17-28-25-8-5-20(30)14-23(24)25/h5-8,14-18,27-28,30H,2-4,9-13H2,1H3
InChIKeyJGYXNZUKTBMTLB-UHFFFAOYSA-N
XLogP5.57
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol?
The IUPAC name of 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol (CID 21469360) is 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol.
What is the SMILES notation for 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol?
The canonical SMILES for 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol is COc1ccc2c(CCCCN3CCC(c4c[nH]c5ccc(O)cc45)CC3)c[nH]c2c1.
What is the InChIKey of 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol?
The InChIKey is JGYXNZUKTBMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-31-21-6-7-22-19(16-27-26(22)15-21)4-2-3-11-29-12-9-18(10-13-29)24-17-28-25-8-5-20(30)14-23(24)25/h5-8,14-18,27-28,30H,2-4,9-13H2,1H3.
What are the key properties of 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol?
3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol has a molecular weight of 417.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(6-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indol-5-ol is sourced from PubChem (CID 21469360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).