3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine

C22H27ClFN3O2 — CID 145099614

IUPAC3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
SMILESCC.CN.O=CN(Cc1ccc(F)cc1)C(=O)CCc1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H16ClFN2O2.C2H6.CH5N/c20-17-3-1-2-16-14(10-22-19(16)17)6-9-18(25)23(12-24)11-13-4-7-15(21)8-5-13;2*1-2/h1-5,7-8,10,12,22H,6,9,11H2;1-2H3;2H2,1H3
InChIKeyQFHSZJDFYYBHIZ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.68
Rot. Bonds6

About 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine

3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine (PubChem CID 145099614) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine.

Molecular Properties

Compound Name3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
PubChem CID145099614
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
SMILESCC.CN.O=CN(Cc1ccc(F)cc1)C(=O)CCc1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H16ClFN2O2.C2H6.CH5N/c20-17-3-1-2-16-14(10-22-19(16)17)6-9-18(25)23(12-24)11-13-4-7-15(21)8-5-13;2*1-2/h1-5,7-8,10,12,22H,6,9,11H2;1-2H3;2H2,1H3
InChIKeyQFHSZJDFYYBHIZ-UHFFFAOYSA-N
XLogP4.68
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
CID 145099548
3-(7-chloro-1H-indol-3-yl)-N-formyl-N-propan-2-ylpropanamide
CID 145099551
N-carbamoyl-3-(7-chloro-1H-indol-3-yl)-N-[(2,3-difluorophenyl)methyl]propanamide
CID 121401280
N-carbamoyl-3-(7-chloro-1H-indol-3-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 121401299
2-(7-chloro-1H-indol-3-yl)acetamide
CID 10703607
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100690085
N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 26622391
2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132662442
N-[2-(7-chloro-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine
CID 76846630
1-[2-(7-chloro-1H-indol-3-yl)ethyl]cyclopropan-1-amine
CID 105495625
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The IUPAC name of 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine (CID 145099614) is 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine.
What is the SMILES notation for 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The canonical SMILES for 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine is CC.CN.O=CN(Cc1ccc(F)cc1)C(=O)CCc1c[nH]c2c(Cl)cccc12.
What is the InChIKey of 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The InChIKey is QFHSZJDFYYBHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2.C2H6.CH5N/c20-17-3-1-2-16-14(10-22-19(16)17)6-9-18(25)23(12-24)11-13-4-7-15(21)8-5-13;2*1-2/h1-5,7-8,10,12,22H,6,9,11H2;1-2H3;2H2,1H3.
What are the key properties of 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine has a molecular weight of 419.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine is sourced from PubChem (CID 145099614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).