6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole

C20H18FN3O4S — CID 133393578

IUPAC6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1cccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4S/c1-29(27,28)19-4-2-3-18(20(19)24(25)26)23-9-7-13(8-10-23)16-12-22-17-11-14(21)5-6-15(16)17/h2-7,11-12,22H,8-10H2,1H3
InChIKeyVKOKJGUMSYEANY-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.91
Rot. Bonds4

About 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole

6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole (PubChem CID 133393578) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
PubChem CID133393578
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1cccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4S/c1-29(27,28)19-4-2-3-18(20(19)24(25)26)23-9-7-13(8-10-23)16-12-22-17-11-14(21)5-6-15(16)17/h2-7,11-12,22H,8-10H2,1H3
InChIKeyVKOKJGUMSYEANY-UHFFFAOYSA-N
XLogP3.91
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole?
The IUPAC name of 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole (CID 133393578) is 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole is CS(=O)(=O)c1cccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole?
The InChIKey is VKOKJGUMSYEANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-29(27,28)19-4-2-3-18(20(19)24(25)26)23-9-7-13(8-10-23)16-12-22-17-11-14(21)5-6-15(16)17/h2-7,11-12,22H,8-10H2,1H3.
What are the key properties of 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole?
6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole has a molecular weight of 415.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole is sourced from PubChem (CID 133393578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).