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

C29H30FN3O — CID 172751087

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone
SMILESCC(c1ccccc1)n1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C29H30FN3O/c1-20(22-7-3-2-4-8-22)33-19-26(24-9-5-6-10-28(24)33)29(34)32-15-13-23(14-16-32)25-17-21(18-31)11-12-27(25)30/h2-12,17,19-20,23H,13-16,18,31H2,1H3
InChIKeyQRDKIFDQDNZJML-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.87
Rot. Bonds5

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone (PubChem CID 172751087) 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-(1-phenylethyl)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone
PubChem CID172751087
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone
SMILESCC(c1ccccc1)n1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C29H30FN3O/c1-20(22-7-3-2-4-8-22)33-19-26(24-9-5-6-10-28(24)33)29(34)32-15-13-23(14-16-32)25-17-21(18-31)11-12-27(25)30/h2-12,17,19-20,23H,13-16,18,31H2,1H3
InChIKeyQRDKIFDQDNZJML-UHFFFAOYSA-N
XLogP5.87
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
CID 67255402
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
CID 67257983
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)indol-3-yl]methanone
CID 53258378
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
CID 53258372
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 163426764
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[5,6-dimethoxy-1-(2-methoxyethyl)indol-3-yl]methanone
CID 66973708
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
CID 67256281
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
CID 53258776
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
CID 87327042
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
CID 50898456
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[5-(2-phenylethenyl)-3-pyridinyl]methanone
CID 85325965
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
CID 67261737

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone (CID 172751087) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone is CC(c1ccccc1)n1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2ccccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone?
The InChIKey is QRDKIFDQDNZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-20(22-7-3-2-4-8-22)33-19-26(24-9-5-6-10-28(24)33)29(34)32-15-13-23(14-16-32)25-17-21(18-31)11-12-27(25)30/h2-12,17,19-20,23H,13-16,18,31H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 5.87, 5 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-(1-phenylethyl)indol-3-yl]methanone is sourced from PubChem (CID 172751087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).