N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C27H27F6N3O2 — CID 172828412

IUPACN-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)C=CC(Cc1c[nH]c2ccccc12)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O2/c1-4-36(5-2)24(37)11-10-21(14-18-16-34-23-9-7-6-8-22(18)23)35(3)25(38)17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h6-13,15-16,21,34H,4-5,14H2,1-3H3
InChIKeyVENRRHPXGCOUMX-UHFFFAOYSA-N
MW539.52 g/mol
LogP6.31
Rot. Bonds8

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

N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 172828412) has the molecular formula C27H27F6N3O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID172828412
Molecular FormulaC27H27F6N3O2
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC NameN-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)C=CC(Cc1c[nH]c2ccccc12)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O2/c1-4-36(5-2)24(37)11-10-21(14-18-16-34-23-9-7-6-8-22(18)23)35(3)25(38)17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h6-13,15-16,21,34H,4-5,14H2,1-3H3
InChIKeyVENRRHPXGCOUMX-UHFFFAOYSA-N
XLogP6.31
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
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-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 3308430
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine
CID 143175683
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 42772097
(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 67130639
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
(2S)-2-amino-N-[2-[ethyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)propanamide
CID 62642036

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 172828412) is N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CCN(CC)C(=O)C=CC(Cc1c[nH]c2ccccc12)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VENRRHPXGCOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O2/c1-4-36(5-2)24(37)11-10-21(14-18-16-34-23-9-7-6-8-22(18)23)35(3)25(38)17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h6-13,15-16,21,34H,4-5,14H2,1-3H3.
What are the key properties of N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 539.52 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 172828412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).