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

C33H29BrF3N5O — CID 10211632

IUPAC2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H29BrF3N5O/c1-2-3-4-11-26-25-10-6-8-13-28(25)42(19-23-9-5-7-12-27(23)33(35,36)37)32(26)22-14-16-24-21(18-22)15-17-29(31(24)34)43-20-30-38-40-41-39-30/h5-10,12-18H,2-4,11,19-20H2,1H3,(H,38,39,40,41)
InChIKeyNJGPFBJGXYWQGI-UHFFFAOYSA-N
MW648.53 g/mol
LogP9.12
Rot. Bonds10

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

2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 10211632) has the molecular formula C33H29BrF3N5O and a molecular weight of 648.53 g/mol. Its IUPAC name is 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole
PubChem CID10211632
Molecular FormulaC33H29BrF3N5O
Molecular Weight648.53 g/mol
Exact Mass647.15
IUPAC Name2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H29BrF3N5O/c1-2-3-4-11-26-25-10-6-8-13-28(25)42(19-23-9-5-7-12-27(23)33(35,36)37)32(26)22-14-16-24-21(18-22)15-17-29(31(24)34)43-20-30-38-40-41-39-30/h5-10,12-18H,2-4,11,19-20H2,1H3,(H,38,39,40,41)
InChIKeyNJGPFBJGXYWQGI-UHFFFAOYSA-N
XLogP9.12
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.53
LogP ≤ 59.12
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 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole (CID 10211632) is 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole is CCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is NJGPFBJGXYWQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrF3N5O/c1-2-3-4-11-26-25-10-6-8-13-28(25)42(19-23-9-5-7-12-27(23)33(35,36)37)32(26)22-14-16-24-21(18-22)15-17-29(31(24)34)43-20-30-38-40-41-39-30/h5-10,12-18H,2-4,11,19-20H2,1H3,(H,38,39,40,41).
What are the key properties of 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole?
2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 648.53 g/mol, XLogP of 9.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 10211632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).