3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole

C32H35N5O2 — CID 143283165

IUPAC3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole
SMILESCCCCc1cn(Cc2nn[nH]n2)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H35N5O2/c1-2-3-10-27-23-37(24-31-33-35-36-34-31)32-26(11-9-14-30(27)32)18-15-25-16-19-29(20-17-25)39-22-8-7-21-38-28-12-5-4-6-13-28/h4-6,9,11-20,23H,2-3,7-8,10,21-22,24H2,1H3,(H,33,34,35,36)/b18-15+
InChIKeyLNYWBULIEPBQLW-OBGWFSINSA-N
MW521.67 g/mol
LogP6.95
Rot. Bonds14

About 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole

3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole (PubChem CID 143283165) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole.

Molecular Properties

Compound Name3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole
PubChem CID143283165
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole
SMILESCCCCc1cn(Cc2nn[nH]n2)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H35N5O2/c1-2-3-10-27-23-37(24-31-33-35-36-34-31)32-26(11-9-14-30(27)32)18-15-25-16-19-29(20-17-25)39-22-8-7-21-38-28-12-5-4-6-13-28/h4-6,9,11-20,23H,2-3,7-8,10,21-22,24H2,1H3,(H,33,34,35,36)/b18-15+
InChIKeyLNYWBULIEPBQLW-OBGWFSINSA-N
XLogP6.95
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole?
The IUPAC name of 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole (CID 143283165) is 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole.
What is the SMILES notation for 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole?
The canonical SMILES for 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole is CCCCc1cn(Cc2nn[nH]n2)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12.
What is the InChIKey of 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole?
The InChIKey is LNYWBULIEPBQLW-OBGWFSINSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-2-3-10-27-23-37(24-31-33-35-36-34-31)32-26(11-9-14-30(27)32)18-15-25-16-19-29(20-17-25)39-22-8-7-21-38-28-12-5-4-6-13-28/h4-6,9,11-20,23H,2-3,7-8,10,21-22,24H2,1H3,(H,33,34,35,36)/b18-15+.
What are the key properties of 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole?
3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole has a molecular weight of 521.67 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-1-(2H-tetrazol-5-ylmethyl)indole is sourced from PubChem (CID 143283165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).