3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole

C33H30F3N5O — CID 10144577

IUPAC3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H30F3N5O/c1-2-3-4-11-28-27-10-6-8-13-30(27)41(20-25-9-5-7-12-29(25)33(34,35)36)32(28)24-15-14-23-19-26(17-16-22(23)18-24)42-21-31-37-39-40-38-31/h5-10,12-19H,2-4,11,20-21H2,1H3,(H,37,38,39,40)
InChIKeySJDRBMZDCCSQEB-UHFFFAOYSA-N
MW569.63 g/mol
LogP8.35
Rot. Bonds10

About 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole

3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 10144577) has the molecular formula C33H30F3N5O and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole
PubChem CID10144577
Molecular FormulaC33H30F3N5O
Molecular Weight569.63 g/mol
Exact Mass569.24
IUPAC Name3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H30F3N5O/c1-2-3-4-11-28-27-10-6-8-13-30(27)41(20-25-9-5-7-12-29(25)33(34,35)36)32(28)24-15-14-23-19-26(17-16-22(23)18-24)42-21-31-37-39-40-38-31/h5-10,12-19H,2-4,11,20-21H2,1H3,(H,37,38,39,40)
InChIKeySJDRBMZDCCSQEB-UHFFFAOYSA-N
XLogP8.35
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole (CID 10144577) is 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole is CCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is SJDRBMZDCCSQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O/c1-2-3-4-11-28-27-10-6-8-13-30(27)41(20-25-9-5-7-12-29(25)33(34,35)36)32(28)24-15-14-23-19-26(17-16-22(23)18-24)42-21-31-37-39-40-38-31/h5-10,12-19H,2-4,11,20-21H2,1H3,(H,37,38,39,40).
What are the key properties of 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 569.63 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 10144577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).