N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C31H27F6N3O2 — CID 142626894

IUPACN-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C=CC(=O)NCCc1ccccc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H27F6N3O2/c1-40(29(42)21-15-23(30(32,33)34)18-24(16-21)31(35,36)37)25(17-22-19-39-27-10-6-5-9-26(22)27)11-12-28(41)38-14-13-20-7-3-2-4-8-20/h2-12,15-16,18-19,25,39H,13-14,17H2,1H3,(H,38,41)
InChIKeyQCCBUKVPXCZKOD-UHFFFAOYSA-N
MW587.56 g/mol
LogP6.80
Rot. Bonds9

About N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 142626894) has the molecular formula C31H27F6N3O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID142626894
Molecular FormulaC31H27F6N3O2
Molecular Weight587.56 g/mol
Exact Mass587.20
IUPAC NameN-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C=CC(=O)NCCc1ccccc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H27F6N3O2/c1-40(29(42)21-15-23(30(32,33)34)18-24(16-21)31(35,36)37)25(17-22-19-39-27-10-6-5-9-26(22)27)11-12-28(41)38-14-13-20-7-3-2-4-8-20/h2-12,15-16,18-19,25,39H,13-14,17H2,1H3,(H,38,41)
InChIKeyQCCBUKVPXCZKOD-UHFFFAOYSA-N
XLogP6.80
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 56.80
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

N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 172828412
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
4-(1H-indol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24544360
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42706077
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
CID 24544390
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 42772097
(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 40562409
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 3308430
4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
CID 71900120

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 142626894) is N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C=CC(=O)NCCc1ccccc1)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QCCBUKVPXCZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c1-40(29(42)21-15-23(30(32,33)34)18-24(16-21)31(35,36)37)25(17-22-19-39-27-10-6-5-9-26(22)27)11-12-28(41)38-14-13-20-7-3-2-4-8-20/h2-12,15-16,18-19,25,39H,13-14,17H2,1H3,(H,38,41).
What are the key properties of N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 587.56 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 142626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).