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

C27H35N5O2 — CID 11271167

IUPAC1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C27H35N5O2/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/h9-16H,5-8,17-19H2,1-4H3,(H,28,29,30,31)
InChIKeyUQVYMHBNVXRQRW-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.06
Rot. Bonds11

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

1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11271167) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11271167
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C27H35N5O2/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/h9-16H,5-8,17-19H2,1-4H3,(H,28,29,30,31)
InChIKeyUQVYMHBNVXRQRW-UHFFFAOYSA-N
XLogP6.06
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.06
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)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11271167) is 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is UQVYMHBNVXRQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/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/h9-16H,5-8,17-19H2,1-4H3,(H,28,29,30,31).
What are the key properties of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 461.61 g/mol, XLogP of 6.06, 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)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11271167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).