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

C24H32ClF2N3O2 — CID 145099548

IUPAC3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
SMILESCC.CC.CN.O=CN(Cc1ccc(F)c(F)c1)C(=O)CCc1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H15ClF2N2O2.2C2H6.CH5N/c20-15-3-1-2-14-13(9-23-19(14)15)5-7-18(26)24(11-25)10-12-4-6-16(21)17(22)8-12;3*1-2/h1-4,6,8-9,11,23H,5,7,10H2;2*1-2H3;2H2,1H3
InChIKeyGQAYPOTVUBSPNT-UHFFFAOYSA-N
MW467.99 g/mol
LogP5.84
Rot. Bonds6

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

3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine (PubChem CID 145099548) has the molecular formula C24H32ClF2N3O2 and a molecular weight of 467.99 g/mol. Its IUPAC name is 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine.

Molecular Properties

Compound Name3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
PubChem CID145099548
Molecular FormulaC24H32ClF2N3O2
Molecular Weight467.99 g/mol
Exact Mass467.22
IUPAC Name3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
SMILESCC.CC.CN.O=CN(Cc1ccc(F)c(F)c1)C(=O)CCc1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H15ClF2N2O2.2C2H6.CH5N/c20-15-3-1-2-14-13(9-23-19(14)15)5-7-18(26)24(11-25)10-12-4-6-16(21)17(22)8-12;3*1-2/h1-4,6,8-9,11,23H,5,7,10H2;2*1-2H3;2H2,1H3
InChIKeyGQAYPOTVUBSPNT-UHFFFAOYSA-N
XLogP5.84
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The IUPAC name of 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine (CID 145099548) is 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine.
What is the SMILES notation for 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The canonical SMILES for 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine is CC.CC.CN.O=CN(Cc1ccc(F)c(F)c1)C(=O)CCc1c[nH]c2c(Cl)cccc12.
What is the InChIKey of 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
The InChIKey is GQAYPOTVUBSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O2.2C2H6.CH5N/c20-15-3-1-2-14-13(9-23-19(14)15)5-7-18(26)24(11-25)10-12-4-6-16(21)17(22)8-12;3*1-2/h1-4,6,8-9,11,23H,5,7,10H2;2*1-2H3;2H2,1H3.
What are the key properties of 3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine?
3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine has a molecular weight of 467.99 g/mol, XLogP of 5.84, 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-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine is sourced from PubChem (CID 145099548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).