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

C28H28FN3O2 — CID 52943410

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3
InChIKeyKYBHINSMPOVFDS-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.72
Rot. Bonds5

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

[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52943410) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID52943410
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3
InChIKeyKYBHINSMPOVFDS-UHFFFAOYSA-N
XLogP4.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920323
[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 58147510
[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 86651085
[2-(5-fluoro-2-methylphenoxy)-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52946960
2-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-ylindol-6-yl]oxyethanol
CID 141334000
[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
CID 141333987
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920499
2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-3-piperazin-1-ylindol-6-ol
CID 90801225
[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 143839412
2-chloro-1-(4-fluorophenyl)-6-methoxyindole-3-carboxylic acid
CID 66920511
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride
CID 174649174

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 52943410) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is KYBHINSMPOVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 457.55 g/mol, XLogP of 4.72, 5 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]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52943410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).