ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate

C26H31N5O4 — CID 11951811

IUPACethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(=O)OCC
InChIInChI=1S/C26H31N5O4/c1-3-7-22-21-14-15-31(18-25(32)33-4-2)23(21)12-13-24(22)35-17-6-5-16-34-20-10-8-19(9-11-20)26-27-29-30-28-26/h8-15H,3-7,16-18H2,1-2H3,(H,27,28,29,30)
InChIKeyOJJMYCCSFFOIRJ-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.57
Rot. Bonds13

About ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate

ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate (PubChem CID 11951811) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate
PubChem CID11951811
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nameethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(=O)OCC
InChIInChI=1S/C26H31N5O4/c1-3-7-22-21-14-15-31(18-25(32)33-4-2)23(21)12-13-24(22)35-17-6-5-16-34-20-10-8-19(9-11-20)26-27-29-30-28-26/h8-15H,3-7,16-18H2,1-2H3,(H,27,28,29,30)
InChIKeyOJJMYCCSFFOIRJ-UHFFFAOYSA-N
XLogP4.57
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
CID 11949701
1-(oxan-2-ylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
CID 11951808
1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole
CID 11951275
ethyl 2-[methyl-[2-[4-(2H-tetrazol-5-yl)phenoxy]acetyl]amino]acetate
CID 146146539
1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole
CID 143284228
1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
CID 11950746
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole
CID 70322093
methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
CID 11519200
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate (CID 11951811) is ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(=O)OCC.
What is the InChIKey of ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate?
The InChIKey is OJJMYCCSFFOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-3-7-22-21-14-15-31(18-25(32)33-4-2)23(21)12-13-24(22)35-17-6-5-16-34-20-10-8-19(9-11-20)26-27-29-30-28-26/h8-15H,3-7,16-18H2,1-2H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate?
ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate has a molecular weight of 477.57 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate is sourced from PubChem (CID 11951811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).