1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

C24H29N5O2 — CID 11950746

IUPAC1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCC(C)(C)Cn1ccc2cc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C24H29N5O2/c1-24(2,3)17-29-13-12-19-16-21(10-11-22(19)29)31-15-5-4-14-30-20-8-6-18(7-9-20)23-25-27-28-26-23/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27,28)
InChIKeyWKGQYKYGORJILM-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.11
Rot. Bonds9

About 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11950746) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11950746
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCC(C)(C)Cn1ccc2cc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C24H29N5O2/c1-24(2,3)17-29-13-12-19-16-21(10-11-22(19)29)31-15-5-4-14-30-20-8-6-18(7-9-20)23-25-27-28-26-23/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27,28)
InChIKeyWKGQYKYGORJILM-UHFFFAOYSA-N
XLogP5.11
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.11
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-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11950746) is 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CC(C)(C)Cn1ccc2cc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is WKGQYKYGORJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-24(2,3)17-29-13-12-19-16-21(10-11-22(19)29)31-15-5-4-14-30-20-8-6-18(7-9-20)23-25-27-28-26-23/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27,28).
What are the key properties of 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 419.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11950746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).