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

C29H31FN4O — CID 56672195

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C29H31FN4O/c1-3-8-21-13-14-32-28-26(21)27(29(35)33-17-15-31-16-18-33)25(34(28)23-10-5-4-6-11-23)19-22-9-7-12-24(30)20(22)2/h4-7,9-14,31H,3,8,15-19H2,1-2H3
InChIKeyHCHHKVCPWIBETD-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.06
Rot. Bonds6

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

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56672195) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56672195
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C29H31FN4O/c1-3-8-21-13-14-32-28-26(21)27(29(35)33-17-15-31-16-18-33)25(34(28)23-10-5-4-6-11-23)19-22-9-7-12-24(30)20(22)2/h4-7,9-14,31H,3,8,15-19H2,1-2H3
InChIKeyHCHHKVCPWIBETD-UHFFFAOYSA-N
XLogP5.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56672195) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is HCHHKVCPWIBETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-3-8-21-13-14-32-28-26(21)27(29(35)33-17-15-31-16-18-33)25(34(28)23-10-5-4-6-11-23)19-22-9-7-12-24(30)20(22)2/h4-7,9-14,31H,3,8,15-19H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 470.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56672195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).