[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

C27H27FN4O2 — CID 56671819

IUPAC[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCc1nccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c12
InChIInChI=1S/C27H27FN4O2/c1-3-22-25-21(11-12-30-22)24(26(33)31-15-13-29-14-16-31)27(32(25)20-7-5-4-6-8-20)34-23-17-19(28)10-9-18(23)2/h4-12,17,29H,3,13-16H2,1-2H3
InChIKeyQNQPVTCRZJQXTB-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.87
Rot. Bonds5

About [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56671819) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56671819
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCc1nccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c12
InChIInChI=1S/C27H27FN4O2/c1-3-22-25-21(11-12-30-22)24(26(33)31-15-13-29-14-16-31)27(32(25)20-7-5-4-6-8-20)34-23-17-19(28)10-9-18(23)2/h4-12,17,29H,3,13-16H2,1-2H3
InChIKeyQNQPVTCRZJQXTB-UHFFFAOYSA-N
XLogP4.87
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56671819) is [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is CCc1nccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c12.
What is the InChIKey of [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is QNQPVTCRZJQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-3-22-25-21(11-12-30-22)24(26(33)31-15-13-29-14-16-31)27(32(25)20-7-5-4-6-8-20)34-23-17-19(28)10-9-18(23)2/h4-12,17,29H,3,13-16H2,1-2H3.
What are the key properties of [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 458.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56671819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).