[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C28H29FN4O — CID 56672194

IUPAC[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C28H29FN4O/c1-3-20-12-13-31-27-25(20)26(28(34)32-16-14-30-15-17-32)24(33(27)22-9-5-4-6-10-22)18-21-8-7-11-23(29)19(21)2/h4-13,30H,3,14-18H2,1-2H3
InChIKeyFEQNTRIAFPQKEF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.67
Rot. Bonds5

About [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56672194) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56672194
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C28H29FN4O/c1-3-20-12-13-31-27-25(20)26(28(34)32-16-14-30-15-17-32)24(33(27)22-9-5-4-6-10-22)18-21-8-7-11-23(29)19(21)2/h4-13,30H,3,14-18H2,1-2H3
InChIKeyFEQNTRIAFPQKEF-UHFFFAOYSA-N
XLogP4.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56672194) is [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1.
What is the InChIKey of [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is FEQNTRIAFPQKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-3-20-12-13-31-27-25(20)26(28(34)32-16-14-30-15-17-32)24(33(27)22-9-5-4-6-10-22)18-21-8-7-11-23(29)19(21)2/h4-13,30H,3,14-18H2,1-2H3.
What are the key properties of [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 456.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).