ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone

C33H43FN2O2 — CID 142992455

IUPACethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone
SMILESCC.CCOCCCN(CC)Cc1ccc2c(c1)C(NCC(=O)c1ccc(-c3ccccc3)cc1F)CC2
InChIInChI=1S/C31H37FN2O2.C2H6/c1-3-34(17-8-18-36-4-2)22-23-11-12-25-14-16-30(28(25)19-23)33-21-31(35)27-15-13-26(20-29(27)32)24-9-6-5-7-10-24;1-2/h5-7,9-13,15,19-20,30,33H,3-4,8,14,16-18,21-22H2,1-2H3;1-2H3
InChIKeyRQQPCHDMVBWGBY-UHFFFAOYSA-N
MW518.72 g/mol
LogP7.23
Rot. Bonds13

About ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone

ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone (PubChem CID 142992455) has the molecular formula C33H43FN2O2 and a molecular weight of 518.72 g/mol. Its IUPAC name is ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone.

Molecular Properties

Compound Nameethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone
PubChem CID142992455
Molecular FormulaC33H43FN2O2
Molecular Weight518.72 g/mol
Exact Mass518.33
IUPAC Nameethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone
SMILESCC.CCOCCCN(CC)Cc1ccc2c(c1)C(NCC(=O)c1ccc(-c3ccccc3)cc1F)CC2
InChIInChI=1S/C31H37FN2O2.C2H6/c1-3-34(17-8-18-36-4-2)22-23-11-12-25-14-16-30(28(25)19-23)33-21-31(35)27-15-13-26(20-29(27)32)24-9-6-5-7-10-24;1-2/h5-7,9-13,15,19-20,30,33H,3-4,8,14,16-18,21-22H2,1-2H3;1-2H3
InChIKeyRQQPCHDMVBWGBY-UHFFFAOYSA-N
XLogP7.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone?
The IUPAC name of ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone (CID 142992455) is ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone.
What is the SMILES notation for ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone?
The canonical SMILES for ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone is CC.CCOCCCN(CC)Cc1ccc2c(c1)C(NCC(=O)c1ccc(-c3ccccc3)cc1F)CC2.
What is the InChIKey of ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone?
The InChIKey is RQQPCHDMVBWGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2.C2H6/c1-3-34(17-8-18-36-4-2)22-23-11-12-25-14-16-30(28(25)19-23)33-21-31(35)27-15-13-26(20-29(27)32)24-9-6-5-7-10-24;1-2/h5-7,9-13,15,19-20,30,33H,3-4,8,14,16-18,21-22H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone?
ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone has a molecular weight of 518.72 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone is sourced from PubChem (CID 142992455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).