3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole

C18H14BrFN2O2 — CID 71604646

IUPAC3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole
SMILESO=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H14BrFN2O2/c19-15-3-1-2-12-11(15)5-7-17(22(23)24)18(12)14-9-21-16-6-4-10(20)8-13(14)16/h1-4,6,8-9,17-18,21H,5,7H2/t17-,18+/m0/s1
InChIKeyMVSNKEYRCWJGQF-ZWKOTPCHSA-N
MW389.22 g/mol
LogP4.79
Rot. Bonds2

About 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole

3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole (PubChem CID 71604646) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole
PubChem CID71604646
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Name3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole
SMILESO=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H14BrFN2O2/c19-15-3-1-2-12-11(15)5-7-17(22(23)24)18(12)14-9-21-16-6-4-10(20)8-13(14)16/h1-4,6,8-9,17-18,21H,5,7H2/t17-,18+/m0/s1
InChIKeyMVSNKEYRCWJGQF-ZWKOTPCHSA-N
XLogP4.79
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole?
The IUPAC name of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole (CID 71604646) is 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole is O=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole?
The InChIKey is MVSNKEYRCWJGQF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c19-15-3-1-2-12-11(15)5-7-17(22(23)24)18(12)14-9-21-16-6-4-10(20)8-13(14)16/h1-4,6,8-9,17-18,21H,5,7H2/t17-,18+/m0/s1.
What are the key properties of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole?
3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole has a molecular weight of 389.22 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 71604646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).