(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone

C29H27FN4O — CID 159379881

IUPAC(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
SMILESCc1ccc(CCN[C@H](C(=O)c2c[nH]c3c(F)c(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C29H27FN4O/c1-19-8-10-20(11-9-19)14-15-31-27(21-6-4-3-5-7-21)29(35)25-17-32-28-24(25)13-12-23(26(28)30)22-16-33-34(2)18-22/h3-13,16-18,27,31-32H,14-15H2,1-2H3/t27-/m0/s1
InChIKeyNXIMQKVFWDXSOY-MHZLTWQESA-N
MW466.56 g/mol
LogP5.77
Rot. Bonds8

About (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone

(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone (PubChem CID 159379881) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
PubChem CID159379881
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
IUPAC Name(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
SMILESCc1ccc(CCN[C@H](C(=O)c2c[nH]c3c(F)c(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C29H27FN4O/c1-19-8-10-20(11-9-19)14-15-31-27(21-6-4-3-5-7-21)29(35)25-17-32-28-24(25)13-12-23(26(28)30)22-16-33-34(2)18-22/h3-13,16-18,27,31-32H,14-15H2,1-2H3/t27-/m0/s1
InChIKeyNXIMQKVFWDXSOY-MHZLTWQESA-N
XLogP5.77
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139422791
(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
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422762
(2R)-1-(7-chloro-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 161062434
2-[2-(4-methylphenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175630363
(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)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
2-[2-(4-cyanophenyl)ethylamino]-N-[6-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597426
4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139422829
3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The IUPAC name of (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone (CID 159379881) is (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone.
What is the SMILES notation for (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The canonical SMILES for (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone is Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3c(F)c(-c4cnn(C)c4)ccc23)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
The InChIKey is NXIMQKVFWDXSOY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27FN4O/c1-19-8-10-20(11-9-19)14-15-31-27(21-6-4-3-5-7-21)29(35)25-17-32-28-24(25)13-12-23(26(28)30)22-16-33-34(2)18-22/h3-13,16-18,27,31-32H,14-15H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone?
(2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone has a molecular weight of 466.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone is sourced from PubChem (CID 159379881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).