2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride

C27H33ClFN3O — CID 11712508

IUPAC2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)C=C1CCC(c2cccc(F)c2)(N(C)C)CC1.Cl
InChIInChI=1S/C27H32FN3O.ClH/c1-19(15-21-18-29-25-10-5-4-9-24(21)25)30-26(32)16-20-11-13-27(14-12-20,31(2)3)22-7-6-8-23(28)17-22;/h4-10,16-19,29H,11-15H2,1-3H3,(H,30,32);1H/b20-16-;
InChIKeyKCIOTZNIJIPFON-LRZQPWDCSA-N
MW470.03 g/mol
LogP5.73
Rot. Bonds6

About 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride

2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride (PubChem CID 11712508) has the molecular formula C27H33ClFN3O and a molecular weight of 470.03 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride
PubChem CID11712508
Molecular FormulaC27H33ClFN3O
Molecular Weight470.03 g/mol
Exact Mass469.23
IUPAC Name2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)C=C1CCC(c2cccc(F)c2)(N(C)C)CC1.Cl
InChIInChI=1S/C27H32FN3O.ClH/c1-19(15-21-18-29-25-10-5-4-9-24(21)25)30-26(32)16-20-11-13-27(14-12-20,31(2)3)22-7-6-8-23(28)17-22;/h4-10,16-19,29H,11-15H2,1-3H3,(H,30,32);1H/b20-16-;
InChIKeyKCIOTZNIJIPFON-LRZQPWDCSA-N
XLogP5.73
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.03
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-4-phenylcyclohexyl]-3-[1-(1H-indol-3-yl)propan-2-yl]thiourea
CID 86601794
(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
CID 6998653
N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11711207
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide
CID 68920540
2-[4-(dimethylamino)-4-pyridin-2-ylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 11604570
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
2-(6-fluoroindol-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 42655242
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 68785177
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride?
The IUPAC name of 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride (CID 11712508) is 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride is CC(Cc1c[nH]c2ccccc12)NC(=O)C=C1CCC(c2cccc(F)c2)(N(C)C)CC1.Cl.
What is the InChIKey of 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride?
The InChIKey is KCIOTZNIJIPFON-LRZQPWDCSA-N. The full InChI is InChI=1S/C27H32FN3O.ClH/c1-19(15-21-18-29-25-10-5-4-9-24(21)25)30-26(32)16-20-11-13-27(14-12-20,31(2)3)22-7-6-8-23(28)17-22;/h4-10,16-19,29H,11-15H2,1-3H3,(H,30,32);1H/b20-16-;.
What are the key properties of 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride?
2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride has a molecular weight of 470.03 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 11712508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).