6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide

C18H18FN3O4S2 — CID 58237099

IUPAC6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C18H18FN3O4S2/c1-3-6-25-17-15(19)13(8-10-7-12(18(20)27)22-16(10)17)26-11-4-5-14(21-9-11)28(2,23)24/h4-5,7-9,22H,3,6H2,1-2H3,(H2,20,27)
InChIKeyOLUKDTLPPBVZKV-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.32
Rot. Bonds7

About 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide

6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide (PubChem CID 58237099) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide
PubChem CID58237099
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C18H18FN3O4S2/c1-3-6-25-17-15(19)13(8-10-7-12(18(20)27)22-16(10)17)26-11-4-5-14(21-9-11)28(2,23)24/h4-5,7-9,22H,3,6H2,1-2H3,(H2,20,27)
InChIKeyOLUKDTLPPBVZKV-UHFFFAOYSA-N
XLogP3.32
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2-fluorophenoxy)-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-indole
CID 16123470
7-(2-fluorophenoxy)-5-(4-methylsulfonylphenoxy)-2-pyrazin-2-yl-1H-indole
CID 16123471
7-(2,6-difluorophenoxy)-5-(4-methylsulfonylphenoxy)-2-pyrazin-2-yl-1H-indole
CID 16123582
7-(2,6-difluorophenoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-indole
CID 16123583
7-(2,6-difluorophenoxy)-5-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-indole
CID 16123584
7-(2,6-difluorophenoxy)-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-indole
CID 16123585
6-(2,6-difluorophenoxy)-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-indole
CID 16123809
[(5R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
CID 46841356
[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 46841357
2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol
CID 46841358
(1S)-1-[(5R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethane-1,2-diol
CID 46841359
[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 46841360

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide?
The IUPAC name of 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide (CID 58237099) is 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide.
What is the SMILES notation for 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide?
The canonical SMILES for 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide is CCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12.
What is the InChIKey of 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide?
The InChIKey is OLUKDTLPPBVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-3-6-25-17-15(19)13(8-10-7-12(18(20)27)22-16(10)17)26-11-4-5-14(21-9-11)28(2,23)24/h4-5,7-9,22H,3,6H2,1-2H3,(H2,20,27).
What are the key properties of 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide?
6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide has a molecular weight of 423.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indole-2-carbothioamide is sourced from PubChem (CID 58237099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).