[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone

C27H27FN4O2 — CID 52944495

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CCNCC3)c3ccccc32)cn1
InChIInChI=1S/C27H27FN4O2/c1-18-19(6-5-8-22(18)28)16-24-26(27(33)31-14-12-29-13-15-31)21-7-3-4-9-23(21)32(24)20-10-11-25(34-2)30-17-20/h3-11,17,29H,12-16H2,1-2H3
InChIKeyAVBSBBVDUIIRCW-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.12
Rot. Bonds5

About [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52944495) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone
PubChem CID52944495
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CCNCC3)c3ccccc32)cn1
InChIInChI=1S/C27H27FN4O2/c1-18-19(6-5-8-22(18)28)16-24-26(27(33)31-14-12-29-13-15-31)21-7-3-4-9-23(21)32(24)20-10-11-25(34-2)30-17-20/h3-11,17,29H,12-16H2,1-2H3
InChIKeyAVBSBBVDUIIRCW-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone (CID 52944495) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone is COc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CCNCC3)c3ccccc32)cn1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is AVBSBBVDUIIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-18-19(6-5-8-22(18)28)16-24-26(27(33)31-14-12-29-13-15-31)21-7-3-4-9-23(21)32(24)20-10-11-25(34-2)30-17-20/h3-11,17,29H,12-16H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 458.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)indol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52944495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).