methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate

C30H28N4O3 — CID 139416223

IUPACmethyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C30H28N4O3/c1-34-19-24(17-33-34)23-12-13-25-26(18-32-27(25)16-23)29(35)28(21-6-4-3-5-7-21)31-15-14-20-8-10-22(11-9-20)30(36)37-2/h3-13,16-19,28,31-32H,14-15H2,1-2H3
InChIKeyVGXGMOYSMSPVDP-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.11
Rot. Bonds9

About methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate

methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate (PubChem CID 139416223) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
PubChem CID139416223
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Namemethyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C30H28N4O3/c1-34-19-24(17-33-34)23-12-13-25-26(18-32-27(25)16-23)29(35)28(21-6-4-3-5-7-21)31-15-14-20-8-10-22(11-9-20)30(36)37-2/h3-13,16-19,28,31-32H,14-15H2,1-2H3
InChIKeyVGXGMOYSMSPVDP-UHFFFAOYSA-N
XLogP5.11
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate with MolForge

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Related Compounds

(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone
CID 158666858
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422762
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
(2S)-2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423133
(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422885
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159379881
2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423125
(2R)-1-[3-methyl-6-(1-methylpyrazol-4-yl)imidazo[1,5-a]pyridin-1-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-[3-methyl-6-(1-methylpyrazol-4-yl)imidazo[1,5-a]pyridin-1-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2R)-2-[1-(4-methylphenyl)propan-2-ylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[1-(4-methylphenyl)propan-2-ylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[[(2S)-1-(4-methylphenyl)propan-2-yl]amino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 158166127
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
4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139422791

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate (CID 139416223) is methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?
The InChIKey is VGXGMOYSMSPVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-34-19-24(17-33-34)23-12-13-25-26(18-32-27(25)16-23)29(35)28(21-6-4-3-5-7-21)31-15-14-20-8-10-22(11-9-20)30(36)37-2/h3-13,16-19,28,31-32H,14-15H2,1-2H3.
What are the key properties of methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate has a molecular weight of 492.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate is sourced from PubChem (CID 139416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).