3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide

C29H31FN2O — CID 42802343

IUPAC3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide
SMILESCCc1cccc2c(C(CC(=O)NC(C)CCc3ccccc3)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C29H31FN2O/c1-3-22-11-8-14-25-27(19-31-29(22)25)26(23-12-7-13-24(30)17-23)18-28(33)32-20(2)15-16-21-9-5-4-6-10-21/h4-14,17,19-20,26,31H,3,15-16,18H2,1-2H3,(H,32,33)
InChIKeyRWHBIMZKGLCMPS-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.53
Rot. Bonds9

About 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide

3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide (PubChem CID 42802343) has the molecular formula C29H31FN2O and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide
PubChem CID42802343
Molecular FormulaC29H31FN2O
Molecular Weight442.58 g/mol
Exact Mass442.24
IUPAC Name3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide
SMILESCCc1cccc2c(C(CC(=O)NC(C)CCc3ccccc3)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C29H31FN2O/c1-3-22-11-8-14-25-27(19-31-29(22)25)26(23-12-7-13-24(30)17-23)18-28(33)32-20(2)15-16-21-9-5-4-6-10-21/h4-14,17,19-20,26,31H,3,15-16,18H2,1-2H3,(H,32,33)
InChIKeyRWHBIMZKGLCMPS-UHFFFAOYSA-N
XLogP6.53
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 93122242
3-(2,4-difluorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 42804500
N-[2-(dimethylamino)ethyl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 42802349
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
(3R)-3-(3,4-dichlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 93123778
(3S)-3-(3,4-dichlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93123779
3-(3,4-dichlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 24718694
3-(7-ethyl-1H-indol-3-yl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 4102874
(3S)-3-(2-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 93123806
(3S)-3-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(7-ethyl-1H-indol-3-yl)propanamide
CID 93122210
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666875
3-(7-ethyl-1H-indol-3-yl)-3-(3-phenylmethoxyphenyl)propanoic acid
CID 42774239

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide?
The IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide (CID 42802343) is 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide.
What is the SMILES notation for 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide?
The canonical SMILES for 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide is CCc1cccc2c(C(CC(=O)NC(C)CCc3ccccc3)c3cccc(F)c3)c[nH]c12.
What is the InChIKey of 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide?
The InChIKey is RWHBIMZKGLCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O/c1-3-22-11-8-14-25-27(19-31-29(22)25)26(23-12-7-13-24(30)17-23)18-28(33)32-20(2)15-16-21-9-5-4-6-10-21/h4-14,17,19-20,26,31H,3,15-16,18H2,1-2H3,(H,32,33).
What are the key properties of 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide?
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide has a molecular weight of 442.58 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-N-(4-phenylbutan-2-yl)propanamide is sourced from PubChem (CID 42802343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).