1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole

C27H33N5O2 — CID 11952169

IUPAC1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole
SMILESCCCc1c(OC/C=C/COc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C27H33N5O2/c1-5-8-23-22-15-16-32(19-27(2,3)4)24(22)13-14-25(23)34-18-7-6-17-33-21-11-9-20(10-12-21)26-28-30-31-29-26/h6-7,9-16H,5,8,17-19H2,1-4H3,(H,28,29,30,31)/b7-6+
InChIKeyOLQMXRKIVLSLMO-VOTSOKGWSA-N
MW459.59 g/mol
LogP5.83
Rot. Bonds10

About 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole

1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole (PubChem CID 11952169) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole
PubChem CID11952169
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole
SMILESCCCc1c(OC/C=C/COc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C27H33N5O2/c1-5-8-23-22-15-16-32(19-27(2,3)4)24(22)13-14-25(23)34-18-7-6-17-33-21-11-9-20(10-12-21)26-28-30-31-29-26/h6-7,9-16H,5,8,17-19H2,1-4H3,(H,28,29,30,31)/b7-6+
InChIKeyOLQMXRKIVLSLMO-VOTSOKGWSA-N
XLogP5.83
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole (CID 11952169) is 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole is CCCc1c(OC/C=C/COc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole?
The InChIKey is OLQMXRKIVLSLMO-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-5-8-23-22-15-16-32(19-27(2,3)4)24(22)13-14-25(23)34-18-7-6-17-33-21-11-9-20(10-12-21)26-28-30-31-29-26/h6-7,9-16H,5,8,17-19H2,1-4H3,(H,28,29,30,31)/b7-6+.
What are the key properties of 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole?
1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole has a molecular weight of 459.59 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-propyl-5-[(E)-4-[4-(2H-tetrazol-5-yl)phenoxy]but-2-enoxy]indole is sourced from PubChem (CID 11952169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).