ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate

C24H29FN2O2 — CID 23504804

IUPACethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C24H29FN2O2/c1-2-29-24(28)26-22-10-7-19-3-4-20(23(19)15-22)16-27-13-11-18(12-14-27)17-5-8-21(25)9-6-17/h5-10,15,18,20H,2-4,11-14,16H2,1H3,(H,26,28)
InChIKeyKXDOMCBZQRTDNU-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.30
Rot. Bonds5

About ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate

ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate (PubChem CID 23504804) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
PubChem CID23504804
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Nameethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C24H29FN2O2/c1-2-29-24(28)26-22-10-7-19-3-4-20(23(19)15-22)16-27-13-11-18(12-14-27)17-5-8-21(25)9-6-17/h5-10,15,18,20H,2-4,11-14,16H2,1H3,(H,26,28)
InChIKeyKXDOMCBZQRTDNU-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The IUPAC name of ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate (CID 23504804) is ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The InChIKey is KXDOMCBZQRTDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-2-29-24(28)26-22-10-7-19-3-4-20(23(19)15-22)16-27-13-11-18(12-14-27)17-5-8-21(25)9-6-17/h5-10,15,18,20H,2-4,11-14,16H2,1H3,(H,26,28).
What are the key properties of ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate has a molecular weight of 396.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate is sourced from PubChem (CID 23504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).