1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one

C26H33NO3 — CID 142074422

IUPAC1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESCCC1(C)CN(C(=O)CCO)CC1c1ccc(C)c(OC2Cc3ccccc3C2)c1
InChIInChI=1S/C26H33NO3/c1-4-26(3)17-27(25(29)11-12-28)16-23(26)21-10-9-18(2)24(15-21)30-22-13-19-7-5-6-8-20(19)14-22/h5-10,15,22-23,28H,4,11-14,16-17H2,1-3H3
InChIKeyYSCACMHVIZBDPP-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.27
Rot. Bonds6

About 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one

1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 142074422) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one
PubChem CID142074422
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESCCC1(C)CN(C(=O)CCO)CC1c1ccc(C)c(OC2Cc3ccccc3C2)c1
InChIInChI=1S/C26H33NO3/c1-4-26(3)17-27(25(29)11-12-28)16-23(26)21-10-9-18(2)24(15-21)30-22-13-19-7-5-6-8-20(19)14-22/h5-10,15,22-23,28H,4,11-14,16-17H2,1-3H3
InChIKeyYSCACMHVIZBDPP-UHFFFAOYSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one (CID 142074422) is 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one is CCC1(C)CN(C(=O)CCO)CC1c1ccc(C)c(OC2Cc3ccccc3C2)c1.
What is the InChIKey of 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is YSCACMHVIZBDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-4-26(3)17-27(25(29)11-12-28)16-23(26)21-10-9-18(2)24(15-21)30-22-13-19-7-5-6-8-20(19)14-22/h5-10,15,22-23,28H,4,11-14,16-17H2,1-3H3.
What are the key properties of 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 407.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 142074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).