[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone

C31H34FN3O — CID 53258372

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCCc3ccccc3)c12
InChIInChI=1S/C31H34FN3O/c1-22-7-5-11-26-28(21-35(30(22)26)16-6-10-23-8-3-2-4-9-23)31(36)34-17-14-25(15-18-34)27-19-24(20-33)12-13-29(27)32/h2-5,7-9,11-13,19,21,25H,6,10,14-18,20,33H2,1H3
InChIKeyZWOIMAXJMLMDLA-UHFFFAOYSA-N
MW483.63 g/mol
LogP6.20
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone (PubChem CID 53258372) has the molecular formula C31H34FN3O and a molecular weight of 483.63 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
PubChem CID53258372
Molecular FormulaC31H34FN3O
Molecular Weight483.63 g/mol
Exact Mass483.27
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCCc3ccccc3)c12
InChIInChI=1S/C31H34FN3O/c1-22-7-5-11-26-28(21-35(30(22)26)16-6-10-23-8-3-2-4-9-23)31(36)34-17-14-25(15-18-34)27-19-24(20-33)12-13-29(27)32/h2-5,7-9,11-13,19,21,25H,6,10,14-18,20,33H2,1H3
InChIKeyZWOIMAXJMLMDLA-UHFFFAOYSA-N
XLogP6.20
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 56.20
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]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone (CID 53258372) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone is Cc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCCc3ccccc3)c12.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone?
The InChIKey is ZWOIMAXJMLMDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O/c1-22-7-5-11-26-28(21-35(30(22)26)16-6-10-23-8-3-2-4-9-23)31(36)34-17-14-25(15-18-34)27-19-24(20-33)12-13-29(27)32/h2-5,7-9,11-13,19,21,25H,6,10,14-18,20,33H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone has a molecular weight of 483.63 g/mol, XLogP of 6.20, 7 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]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone is sourced from PubChem (CID 53258372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).