(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone

C30H30N4O — CID 159919528

IUPAC(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
SMILESCCn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C30H30N4O/c1-3-34-20-25(18-33-34)24-13-14-26-27(19-32-28(26)17-24)30(35)29(23-7-5-4-6-8-23)31-16-15-22-11-9-21(2)10-12-22/h4-14,17-20,29,31-32H,3,15-16H2,1-2H3/t29-/m1/s1
InChIKeyMSFLQJYJYWIDOZ-GDLZYMKVSA-N
MW462.60 g/mol
LogP6.12
Rot. Bonds9

About (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone

(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone (PubChem CID 159919528) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
PubChem CID159919528
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
SMILESCCn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C30H30N4O/c1-3-34-20-25(18-33-34)24-13-14-26-27(19-32-28(26)17-24)30(35)29(23-7-5-4-6-8-23)31-16-15-22-11-9-21(2)10-12-22/h4-14,17-20,29,31-32H,3,15-16H2,1-2H3/t29-/m1/s1
InChIKeyMSFLQJYJYWIDOZ-GDLZYMKVSA-N
XLogP6.12
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422762
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423125
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863
(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159379881
1-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]pyrrolidin-2-one
CID 159421118
(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
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(2H-triazol-4-yl)phenyl]ethylamino]ethanone
CID 139422935

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The IUPAC name of (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone (CID 159919528) is (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone.
What is the SMILES notation for (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The canonical SMILES for (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone is CCn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C)cc4)c4ccccc4)c[nH]c3c2)cn1.
What is the InChIKey of (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The InChIKey is MSFLQJYJYWIDOZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N4O/c1-3-34-20-25(18-33-34)24-13-14-26-27(19-32-28(26)17-24)30(35)29(23-7-5-4-6-8-23)31-16-15-22-11-9-21(2)10-12-22/h4-14,17-20,29,31-32H,3,15-16H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone has a molecular weight of 462.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone is sourced from PubChem (CID 159919528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).