2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride

C22H21Cl2FN2O2 — CID 87470632

IUPAC2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride
SMILESCl.O=CCn1cc(C(=O)N2CCC(c3ccccc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H20ClFN2O2.ClH/c23-16-5-6-18-19(14-26(11-12-27)21(18)13-16)22(28)25-9-7-15(8-10-25)17-3-1-2-4-20(17)24;/h1-6,12-15H,7-11H2;1H
InChIKeyALCTXTZOOMIJJC-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.07
Rot. Bonds4

About 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride

2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride (PubChem CID 87470632) has the molecular formula C22H21Cl2FN2O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride
PubChem CID87470632
Molecular FormulaC22H21Cl2FN2O2
Molecular Weight435.33 g/mol
Exact Mass434.10
IUPAC Name2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride
SMILESCl.O=CCn1cc(C(=O)N2CCC(c3ccccc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H20ClFN2O2.ClH/c23-16-5-6-18-19(14-26(11-12-27)21(18)13-16)22(28)25-9-7-15(8-10-25)17-3-1-2-4-20(17)24;/h1-6,12-15H,7-11H2;1H
InChIKeyALCTXTZOOMIJJC-UHFFFAOYSA-N
XLogP5.07
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetamide
CID 59429610
1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 174548474
2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid
CID 66744454
2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
CID 66744362
2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 66744256
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
CID 67255402
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 56839963
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
CID 67257983
2-[6-chloro-3-[4-(2-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
CID 59429679
[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 46898555
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)indol-3-yl]methanone
CID 53258378
bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride?
The IUPAC name of 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride (CID 87470632) is 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride is Cl.O=CCn1cc(C(=O)N2CCC(c3ccccc3F)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride?
The InChIKey is ALCTXTZOOMIJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2.ClH/c23-16-5-6-18-19(14-26(11-12-27)21(18)13-16)22(28)25-9-7-15(8-10-25)17-3-1-2-4-20(17)24;/h1-6,12-15H,7-11H2;1H.
What are the key properties of 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride?
2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride has a molecular weight of 435.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87470632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).