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

C29H30FN3O3 — CID 52949001

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1
InChIInChI=1S/C29H30FN3O3/c1-20-21(6-5-9-25(20)30)18-27-28(29(35)32-14-12-31-13-15-32)24-11-10-23(36-17-16-34)19-26(24)33(27)22-7-3-2-4-8-22/h2-11,19,31,34H,12-18H2,1H3
InChIKeyKTXXJZDGZXWMNP-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.09
Rot. Bonds7

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

[2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52949001) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID52949001
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1
InChIInChI=1S/C29H30FN3O3/c1-20-21(6-5-9-25(20)30)18-27-28(29(35)32-14-12-31-13-15-32)24-11-10-23(36-17-16-34)19-26(24)33(27)22-7-3-2-4-8-22/h2-11,19,31,34H,12-18H2,1H3
InChIKeyKTXXJZDGZXWMNP-UHFFFAOYSA-N
XLogP4.09
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 52949001) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is KTXXJZDGZXWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-20-21(6-5-9-25(20)30)18-27-28(29(35)32-14-12-31-13-15-32)24-11-10-23(36-17-16-34)19-26(24)33(27)22-7-3-2-4-8-22/h2-11,19,31,34H,12-18H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 487.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-6-(2-hydroxyethoxy)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52949001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).