[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone

C30H33FN4O3 — CID 52944640

IUPAC[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1
InChIInChI=1S/C30H33FN4O3/c1-21-9-10-22(31)19-27(21)38-30-28(29(36)34-15-13-32-14-16-34)25-12-11-24(37-18-17-33(2)3)20-26(25)35(30)23-7-5-4-6-8-23/h4-12,19-20,32H,13-18H2,1-3H3
InChIKeyKKDOIFGJXXIEDL-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.86
Rot. Bonds8

About [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone

[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52944640) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID52944640
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1
InChIInChI=1S/C30H33FN4O3/c1-21-9-10-22(31)19-27(21)38-30-28(29(36)34-15-13-32-14-16-34)25-12-11-24(37-18-17-33(2)3)20-26(25)35(30)23-7-5-4-6-8-23/h4-12,19-20,32H,13-18H2,1-3H3
InChIKeyKKDOIFGJXXIEDL-UHFFFAOYSA-N
XLogP4.86
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 52944640) is [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCCN(C)C)cc2n1-c1ccccc1.
What is the InChIKey of [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is KKDOIFGJXXIEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-21-9-10-22(31)19-27(21)38-30-28(29(36)34-15-13-32-14-16-34)25-12-11-24(37-18-17-33(2)3)20-26(25)35(30)23-7-5-4-6-8-23/h4-12,19-20,32H,13-18H2,1-3H3.
What are the key properties of [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 516.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethoxy]-2-(5-fluoro-2-methylphenoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52944640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).