3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide

C29H28N4O2 — CID 139422982

IUPAC3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C29H28N4O2/c1-19(2)33-29(35)23-12-13-24-25(18-32-26(24)16-23)28(34)27(22-6-4-3-5-7-22)31-15-14-20-8-10-21(17-30)11-9-20/h3-13,16,18-19,27,31-32H,14-15H2,1-2H3,(H,33,35)/t27-/m0/s1
InChIKeyBFZORSQFZSSVBD-MHZLTWQESA-N
MW464.57 g/mol
LogP4.93
Rot. Bonds9

About 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide

3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide (PubChem CID 139422982) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
PubChem CID139422982
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C29H28N4O2/c1-19(2)33-29(35)23-12-13-24-25(18-32-26(24)16-23)28(34)27(22-6-4-3-5-7-22)31-15-14-20-8-10-21(17-30)11-9-20/h3-13,16,18-19,27,31-32H,14-15H2,1-2H3,(H,33,35)/t27-/m0/s1
InChIKeyBFZORSQFZSSVBD-MHZLTWQESA-N
XLogP4.93
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139423180
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 139422992
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
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
bis(3-methyl-1-[3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]butan-1-one);bis(3-methyl-1-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]butan-1-one);(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone
CID 160921808
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
1-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]pyrrolidin-2-one
CID 159421118

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide?
The IUPAC name of 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide (CID 139422982) is 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide?
The canonical SMILES for 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide is CC(C)NC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1.
What is the InChIKey of 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide?
The InChIKey is BFZORSQFZSSVBD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19(2)33-29(35)23-12-13-24-25(18-32-26(24)16-23)28(34)27(22-6-4-3-5-7-22)31-15-14-20-8-10-21(17-30)11-9-20/h3-13,16,18-19,27,31-32H,14-15H2,1-2H3,(H,33,35)/t27-/m0/s1.
What are the key properties of 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide?
3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide is sourced from PubChem (CID 139422982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).