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

C28H37N5O2 — CID 11950927

IUPAC1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cc(C)n2CC(C)(C)C
InChIInChI=1S/C28H37N5O2/c1-6-9-23-24-18-20(2)33(19-28(3,4)5)25(24)14-15-26(23)35-17-8-7-16-34-22-12-10-21(11-13-22)27-29-31-32-30-27/h10-15,18H,6-9,16-17,19H2,1-5H3,(H,29,30,31,32)
InChIKeyKUWVUYBRCHSNDX-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.37
Rot. Bonds11

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

1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11950927) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11950927
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cc(C)n2CC(C)(C)C
InChIInChI=1S/C28H37N5O2/c1-6-9-23-24-18-20(2)33(19-28(3,4)5)25(24)14-15-26(23)35-17-8-7-16-34-22-12-10-21(11-13-22)27-29-31-32-30-27/h10-15,18H,6-9,16-17,19H2,1-5H3,(H,29,30,31,32)
InChIKeyKUWVUYBRCHSNDX-UHFFFAOYSA-N
XLogP6.37
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.37
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)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11950927) is 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cc(C)n2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is KUWVUYBRCHSNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-6-9-23-24-18-20(2)33(19-28(3,4)5)25(24)14-15-26(23)35-17-8-7-16-34-22-12-10-21(11-13-22)27-29-31-32-30-27/h10-15,18H,6-9,16-17,19H2,1-5H3,(H,29,30,31,32).
What are the key properties of 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 475.64 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-methyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).