1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole

C28H36N6O — CID 23444858

IUPAC1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole
SMILESCC(C)CCn1cc(C2CCN(CCCOc3ccccc3-c3nn[nH]n3)CC2)c2ccccc21
InChIInChI=1S/C28H36N6O/c1-21(2)12-18-34-20-25(23-8-3-5-10-26(23)34)22-13-16-33(17-14-22)15-7-19-35-27-11-6-4-9-24(27)28-29-31-32-30-28/h3-6,8-11,20-22H,7,12-19H2,1-2H3,(H,29,30,31,32)
InChIKeyISRNSOPKRJFRMR-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.52
Rot. Bonds10

About 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole

1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole (PubChem CID 23444858) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole
PubChem CID23444858
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole
SMILESCC(C)CCn1cc(C2CCN(CCCOc3ccccc3-c3nn[nH]n3)CC2)c2ccccc21
InChIInChI=1S/C28H36N6O/c1-21(2)12-18-34-20-25(23-8-3-5-10-26(23)34)22-13-16-33(17-14-22)15-7-19-35-27-11-6-4-9-24(27)28-29-31-32-30-28/h3-6,8-11,20-22H,7,12-19H2,1-2H3,(H,29,30,31,32)
InChIKeyISRNSOPKRJFRMR-UHFFFAOYSA-N
XLogP5.52
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole?
The IUPAC name of 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole (CID 23444858) is 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole.
What is the SMILES notation for 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole?
The canonical SMILES for 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole is CC(C)CCn1cc(C2CCN(CCCOc3ccccc3-c3nn[nH]n3)CC2)c2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole?
The InChIKey is ISRNSOPKRJFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-21(2)12-18-34-20-25(23-8-3-5-10-26(23)34)22-13-16-33(17-14-22)15-7-19-35-27-11-6-4-9-24(27)28-29-31-32-30-28/h3-6,8-11,20-22H,7,12-19H2,1-2H3,(H,29,30,31,32).
What are the key properties of 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole?
1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole has a molecular weight of 472.64 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole is sourced from PubChem (CID 23444858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).