2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

C27H27FN4O2S — CID 50840287

IUPAC2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cn3ccc4c(SCc5ccc(F)cc5)nccc43)CC2)c1
InChIInChI=1S/C27H27FN4O2S/c1-34-23-4-2-3-22(17-23)30-13-15-31(16-14-30)26(33)18-32-12-10-24-25(32)9-11-29-27(24)35-19-20-5-7-21(28)8-6-20/h2-12,17H,13-16,18-19H2,1H3
InChIKeyJDNLOYXOVVAIOL-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.83
Rot. Bonds7

About 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 50840287) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID50840287
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cn3ccc4c(SCc5ccc(F)cc5)nccc43)CC2)c1
InChIInChI=1S/C27H27FN4O2S/c1-34-23-4-2-3-22(17-23)30-13-15-31(16-14-30)26(33)18-32-12-10-24-25(32)9-11-29-27(24)35-19-20-5-7-21(28)8-6-20/h2-12,17H,13-16,18-19H2,1H3
InChIKeyJDNLOYXOVVAIOL-UHFFFAOYSA-N
XLogP4.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
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2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]acetamide
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3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
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1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50834410
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyrimidin-4-one
CID 121063732
3-(1-ethylindol-6-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
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3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948640
2-(4-fluorophenyl)-N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]acetamide
CID 20925808
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 50840287) is 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cn3ccc4c(SCc5ccc(F)cc5)nccc43)CC2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JDNLOYXOVVAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-34-23-4-2-3-22(17-23)30-13-15-31(16-14-30)26(33)18-32-12-10-24-25(32)9-11-29-27(24)35-19-20-5-7-21(28)8-6-20/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 490.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50840287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).