3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole

C18H13BrF2N2O2 — CID 71604645

IUPAC3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole
SMILESO=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C18H13BrF2N2O2/c19-13-3-1-2-10-9(13)4-5-17(23(24)25)18(10)12-8-22-16-7-15(21)14(20)6-11(12)16/h1-3,6-8,17-18,22H,4-5H2/t17-,18+/m0/s1
InChIKeyDIHHKDVOVQYZHD-ZWKOTPCHSA-N
MW407.21 g/mol
LogP4.93
Rot. Bonds2

About 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole

3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole (PubChem CID 71604645) has the molecular formula C18H13BrF2N2O2 and a molecular weight of 407.21 g/mol. Its IUPAC name is 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole.

Molecular Properties

Compound Name3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole
PubChem CID71604645
Molecular FormulaC18H13BrF2N2O2
Molecular Weight407.21 g/mol
Exact Mass406.01
IUPAC Name3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole
SMILESO=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C18H13BrF2N2O2/c19-13-3-1-2-10-9(13)4-5-17(23(24)25)18(10)12-8-22-16-7-15(21)14(20)6-11(12)16/h1-3,6-8,17-18,22H,4-5H2/t17-,18+/m0/s1
InChIKeyDIHHKDVOVQYZHD-ZWKOTPCHSA-N
XLogP4.93
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 54.93
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]-5,6-difluoro-1H-indole?
The IUPAC name of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole (CID 71604645) is 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole.
What is the SMILES notation for 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole?
The canonical SMILES for 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole is O=[N+]([O-])[C@H]1CCc2c(Br)cccc2[C@@H]1c1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole?
The InChIKey is DIHHKDVOVQYZHD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H13BrF2N2O2/c19-13-3-1-2-10-9(13)4-5-17(23(24)25)18(10)12-8-22-16-7-15(21)14(20)6-11(12)16/h1-3,6-8,17-18,22H,4-5H2/t17-,18+/m0/s1.
What are the key properties of 3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole?
3-[(1R,2S)-5-bromo-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6-difluoro-1H-indole has a molecular weight of 407.21 g/mol, XLogP of 4.93, 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]-5,6-difluoro-1H-indole is sourced from PubChem (CID 71604645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).