3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide

C29H25F3N4O2 — CID 139422992

IUPAC3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1)C(F)(F)F
InChIInChI=1S/C29H25F3N4O2/c1-18(29(30,31)32)36-28(38)22-11-12-23-24(17-35-25(23)15-22)27(37)26(21-5-3-2-4-6-21)34-14-13-19-7-9-20(16-33)10-8-19/h2-12,15,17-18,26,34-35H,13-14H2,1H3,(H,36,38)/t18-,26-/m1/s1
InChIKeyXGBNNEZVBIKAQY-WXTAPIANSA-N
MW518.54 g/mol
LogP5.48
Rot. Bonds9

About 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide

3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide (PubChem CID 139422992) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
PubChem CID139422992
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1)C(F)(F)F
InChIInChI=1S/C29H25F3N4O2/c1-18(29(30,31)32)36-28(38)22-11-12-23-24(17-35-25(23)15-22)27(37)26(21-5-3-2-4-6-21)34-14-13-19-7-9-20(16-33)10-8-19/h2-12,15,17-18,26,34-35H,13-14H2,1H3,(H,36,38)/t18-,26-/m1/s1
InChIKeyXGBNNEZVBIKAQY-WXTAPIANSA-N
XLogP5.48
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139422982
3-[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139423180
4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139423008
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
CID 139422927
4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139422791
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide?
The IUPAC name of 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide (CID 139422992) is 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide is C[C@@H](NC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1)C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide?
The InChIKey is XGBNNEZVBIKAQY-WXTAPIANSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-18(29(30,31)32)36-28(38)22-11-12-23-24(17-35-25(23)15-22)27(37)26(21-5-3-2-4-6-21)34-14-13-19-7-9-20(16-33)10-8-19/h2-12,15,17-18,26,34-35H,13-14H2,1H3,(H,36,38)/t18-,26-/m1/s1.
What are the key properties of 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide?
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 139422992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).