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

C26H33N5O2 — CID 11951991

IUPAC1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)C
InChIInChI=1S/C26H33N5O2/c1-4-7-23-22-14-15-31(18-19(2)3)24(22)12-13-25(23)33-17-6-5-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,4-7,16-18H2,1-3H3,(H,27,28,29,30)
InChIKeyRESDFTYHVKYNOW-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.67
Rot. Bonds12

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

1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11951991) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11951991
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)C
InChIInChI=1S/C26H33N5O2/c1-4-7-23-22-14-15-31(18-19(2)3)24(22)12-13-25(23)33-17-6-5-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,4-7,16-18H2,1-3H3,(H,27,28,29,30)
InChIKeyRESDFTYHVKYNOW-UHFFFAOYSA-N
XLogP5.67
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11951991) is 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is RESDFTYHVKYNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-7-23-22-14-15-31(18-19(2)3)24(22)12-13-25(23)33-17-6-5-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,4-7,16-18H2,1-3H3,(H,27,28,29,30).
What are the key properties of 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 447.58 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11951991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).