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

C29H30FN3O — CID 67255402

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccccc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H30FN3O/c30-27-11-10-22(19-31)18-25(27)23-13-16-32(17-14-23)29(34)26-20-33(28-9-5-4-8-24(26)28)15-12-21-6-2-1-3-7-21/h1-11,18,20,23H,12-17,19,31H2
InChIKeyZCYNFQQFVDNMHJ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.50
Rot. Bonds6

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone (PubChem CID 67255402) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
PubChem CID67255402
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccccc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H30FN3O/c30-27-11-10-22(19-31)18-25(27)23-13-16-32(17-14-23)29(34)26-20-33(28-9-5-4-8-24(26)28)15-12-21-6-2-1-3-7-21/h1-11,18,20,23H,12-17,19,31H2
InChIKeyZCYNFQQFVDNMHJ-UHFFFAOYSA-N
XLogP5.50
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone (CID 67255402) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone is NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCc4ccccc4)c4ccccc34)CC2)c1.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone?
The InChIKey is ZCYNFQQFVDNMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c30-27-11-10-22(19-31)18-25(27)23-13-16-32(17-14-23)29(34)26-20-33(28-9-5-4-8-24(26)28)15-12-21-6-2-1-3-7-21/h1-11,18,20,23H,12-17,19,31H2.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone is sourced from PubChem (CID 67255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).