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

C28H35N5O3 — CID 11951808

IUPAC1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CCCCO1
InChIInChI=1S/C28H35N5O3/c1-2-7-25-24-15-16-33(20-23-8-3-4-17-35-23)26(24)13-14-27(25)36-19-6-5-18-34-22-11-9-21(10-12-22)28-29-31-32-30-28/h9-16,23H,2-8,17-20H2,1H3,(H,29,30,31,32)
InChIKeyZQKBUOJAPDRCNY-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.58
Rot. Bonds12

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

1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11951808) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11951808
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CCCCO1
InChIInChI=1S/C28H35N5O3/c1-2-7-25-24-15-16-33(20-23-8-3-4-17-35-23)26(24)13-14-27(25)36-19-6-5-18-34-22-11-9-21(10-12-22)28-29-31-32-30-28/h9-16,23H,2-8,17-20H2,1H3,(H,29,30,31,32)
InChIKeyZQKBUOJAPDRCNY-UHFFFAOYSA-N
XLogP5.58
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.58
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 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11951808) is 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is ZQKBUOJAPDRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-2-7-25-24-15-16-33(20-23-8-3-4-17-35-23)26(24)13-14-27(25)36-19-6-5-18-34-22-11-9-21(10-12-22)28-29-31-32-30-28/h9-16,23H,2-8,17-20H2,1H3,(H,29,30,31,32).
What are the key properties of 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 489.62 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11951808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).