1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone

C27H26BrN5O2 — CID 10302072

IUPAC1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(C(C)=O)c2ccccc12
InChIInChI=1S/C27H26BrN5O2/c1-3-4-5-9-22-21-8-6-7-10-23(21)33(17(2)34)27(22)19-11-13-20-18(15-19)12-14-24(26(20)28)35-16-25-29-31-32-30-25/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,29,30,31,32)
InChIKeyOPHHMFYPCBMHNT-UHFFFAOYSA-N
MW532.44 g/mol
LogP6.71
Rot. Bonds8

About 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone

1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone (PubChem CID 10302072) has the molecular formula C27H26BrN5O2 and a molecular weight of 532.44 g/mol. Its IUPAC name is 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
PubChem CID10302072
Molecular FormulaC27H26BrN5O2
Molecular Weight532.44 g/mol
Exact Mass531.13
IUPAC Name1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(C(C)=O)c2ccccc12
InChIInChI=1S/C27H26BrN5O2/c1-3-4-5-9-22-21-8-6-7-10-23(21)33(17(2)34)27(22)19-11-13-20-18(15-19)12-14-24(26(20)28)35-16-25-29-31-32-30-25/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,29,30,31,32)
InChIKeyOPHHMFYPCBMHNT-UHFFFAOYSA-N
XLogP6.71
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole
CID 11599173
2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile
CID 22327345
2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
CID 22327349
5-[[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxymethyl]-2H-tetrazole
CID 141114513
N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
CID 10229771
9-octyl-2-(2H-tetrazol-5-ylmethoxy)carbazole
CID 56673053
2-hydroxy-3-pentylindole-1-carboxamide
CID 67810803
2-butyl-N-[[5-phenyl-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
CID 10143235
ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
CID 69411771
ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
CID 69410857
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773
1-bromo-2-nonoxynaphthalene
CID 63529773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The IUPAC name of 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone (CID 10302072) is 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone is CCCCCc1c(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)n(C(C)=O)c2ccccc12.
What is the InChIKey of 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The InChIKey is OPHHMFYPCBMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O2/c1-3-4-5-9-22-21-8-6-7-10-23(21)33(17(2)34)27(22)19-11-13-20-18(15-19)12-14-24(26(20)28)35-16-25-29-31-32-30-25/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,29,30,31,32).
What are the key properties of 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone has a molecular weight of 532.44 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone is sourced from PubChem (CID 10302072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).