2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide

C31H33N3O3 — CID 171688984

IUPAC2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide
SMILESC[C@@H](CC(=O)N1CCCc2cccc(OCCNC(=O)Cc3c[nH]c4ccccc34)c21)c1ccccc1
InChIInChI=1S/C31H33N3O3/c1-22(23-9-3-2-4-10-23)19-30(36)34-17-8-12-24-11-7-15-28(31(24)34)37-18-16-32-29(35)20-25-21-33-27-14-6-5-13-26(25)27/h2-7,9-11,13-15,21-22,33H,8,12,16-20H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyZMXODIKQFHIMTO-QFIPXVFZSA-N
MW495.62 g/mol
LogP5.38
Rot. Bonds9

About 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide

2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide (PubChem CID 171688984) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide
PubChem CID171688984
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide
SMILESC[C@@H](CC(=O)N1CCCc2cccc(OCCNC(=O)Cc3c[nH]c4ccccc34)c21)c1ccccc1
InChIInChI=1S/C31H33N3O3/c1-22(23-9-3-2-4-10-23)19-30(36)34-17-8-12-24-11-7-15-28(31(24)34)37-18-16-32-29(35)20-25-21-33-27-14-6-5-13-26(25)27/h2-7,9-11,13-15,21-22,33H,8,12,16-20H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyZMXODIKQFHIMTO-QFIPXVFZSA-N
XLogP5.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-2-(1H-indol-3-yl)acetamide
CID 86069599
2-(1H-indol-3-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110743638
N-(4,4-diphenylbutyl)-2-(1H-indol-3-yl)acetamide
CID 178070448
N-[2-(4-ethylphenoxy)ethyl]-2-(1H-indol-3-yl)acetamide
CID 113100092
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108505742
3-amino-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 54876637
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
2-(1H-indol-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 55602446
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972233
2-(1H-indol-3-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46521724
N-[2-(2-fluorophenoxy)ethyl]-3-(1H-indol-3-yl)propanamide
CID 18170635

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide (CID 171688984) is 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide is C[C@@H](CC(=O)N1CCCc2cccc(OCCNC(=O)Cc3c[nH]c4ccccc34)c21)c1ccccc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide?
The InChIKey is ZMXODIKQFHIMTO-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-22(23-9-3-2-4-10-23)19-30(36)34-17-8-12-24-11-7-15-28(31(24)34)37-18-16-32-29(35)20-25-21-33-27-14-6-5-13-26(25)27/h2-7,9-11,13-15,21-22,33H,8,12,16-20H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide?
2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide has a molecular weight of 495.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 171688984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).