[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone

C28H29FN4O — CID 67257983

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C28H29FN4O/c29-26-6-5-21(18-30)17-24(26)22-10-15-32(16-11-22)28(34)25-19-33(27-4-2-1-3-23(25)27)14-9-20-7-12-31-13-8-20/h1-8,12-13,17,19,22H,9-11,14-16,18,30H2
InChIKeyVXUNADQYNLTOCX-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.90
Rot. Bonds6

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone (PubChem CID 67257983) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
PubChem CID67257983
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C28H29FN4O/c29-26-6-5-21(18-30)17-24(26)22-10-15-32(16-11-22)28(34)25-19-33(27-4-2-1-3-23(25)27)14-9-20-7-12-31-13-8-20/h1-8,12-13,17,19,22H,9-11,14-16,18,30H2
InChIKeyVXUNADQYNLTOCX-UHFFFAOYSA-N
XLogP4.90
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone (CID 67257983) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone is NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccncc4)c4ccccc34)CC2)c1.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone?
The InChIKey is VXUNADQYNLTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c29-26-6-5-21(18-30)17-24(26)22-10-15-32(16-11-22)28(34)25-19-33(27-4-2-1-3-23(25)27)14-9-20-7-12-31-13-8-20/h1-8,12-13,17,19,22H,9-11,14-16,18,30H2.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone has a molecular weight of 456.57 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone is sourced from PubChem (CID 67257983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).