(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide

C27H26F3N3O2 — CID 54408576

IUPAC(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
SMILESCC(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(OC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-18(20-9-3-2-4-10-20)33-26(34)25(15-21-17-32-24-13-6-5-12-23(21)24)31-16-19-8-7-11-22(14-19)35-27(28,29)30/h2-14,17-18,25,31-32H,15-16H2,1H3,(H,33,34)/t18?,25-/m1/s1
InChIKeyVSMLUHSSHRHDGF-IXXGTQFESA-N
MW481.52 g/mol
LogP5.64
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide

(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide (PubChem CID 54408576) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
PubChem CID54408576
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
SMILESCC(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(OC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-18(20-9-3-2-4-10-20)33-26(34)25(15-21-17-32-24-13-6-5-12-23(21)24)31-16-19-8-7-11-22(14-19)35-27(28,29)30/h2-14,17-18,25,31-32H,15-16H2,1H3,(H,33,34)/t18?,25-/m1/s1
InChIKeyVSMLUHSSHRHDGF-IXXGTQFESA-N
XLogP5.64
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide with MolForge

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Related Compounds

2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 57149915
3-(1H-indol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 6736716
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
CID 59541235
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
CID 17213642
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
CID 5172770
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
CID 18409557
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide (CID 54408576) is (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide is CC(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(OC(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide?
The InChIKey is VSMLUHSSHRHDGF-IXXGTQFESA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-18(20-9-3-2-4-10-20)33-26(34)25(15-21-17-32-24-13-6-5-12-23(21)24)31-16-19-8-7-11-22(14-19)35-27(28,29)30/h2-14,17-18,25,31-32H,15-16H2,1H3,(H,33,34)/t18?,25-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide?
(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide has a molecular weight of 481.52 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide is sourced from PubChem (CID 54408576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).