2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one

C27H33N5O3 — CID 11949701

IUPAC2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2C(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O3/c1-5-8-22-21-15-16-32(26(33)27(2,3)4)23(21)13-14-24(22)35-18-7-6-17-34-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-16H,5-8,17-18H2,1-4H3,(H,28,29,30,31)
InChIKeyAXQGLFKQPLUHSO-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.70
Rot. Bonds10

About 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one

2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one (PubChem CID 11949701) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
PubChem CID11949701
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2C(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O3/c1-5-8-22-21-15-16-32(26(33)27(2,3)4)23(21)13-14-24(22)35-18-7-6-17-34-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-16H,5-8,17-18H2,1-4H3,(H,28,29,30,31)
InChIKeyAXQGLFKQPLUHSO-UHFFFAOYSA-N
XLogP5.70
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one (CID 11949701) is 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one?
The InChIKey is AXQGLFKQPLUHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-5-8-22-21-15-16-32(26(33)27(2,3)4)23(21)13-14-24(22)35-18-7-6-17-34-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-16H,5-8,17-18H2,1-4H3,(H,28,29,30,31).
What are the key properties of 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one?
2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one has a molecular weight of 475.59 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one is sourced from PubChem (CID 11949701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).