2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

C28H26N4O — CID 16568385

IUPAC2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C28H26N4O/c1-31(18-22-16-30-32(20-22)19-21-10-4-2-5-11-21)27(23-12-6-3-7-13-23)28(33)25-17-29-26-15-9-8-14-24(25)26/h2-17,20,27,29H,18-19H2,1H3
InChIKeyUFKCSDJWLBMMLI-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.47
Rot. Bonds8

About 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 16568385) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID16568385
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C28H26N4O/c1-31(18-22-16-30-32(20-22)19-21-10-4-2-5-11-21)27(23-12-6-3-7-13-23)28(33)25-17-29-26-15-9-8-14-24(25)26/h2-17,20,27,29H,18-19H2,1H3
InChIKeyUFKCSDJWLBMMLI-UHFFFAOYSA-N
XLogP5.47
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 26641517
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 9356605
2-[[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]-N-propylacetamide
CID 9356953
1-(1-benzylpyrazol-4-yl)-1-(1H-indol-3-yl)-N,N-dimethylmethanamine
CID 110453329
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-phenylbutanamide
CID 51925794
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
N-(2-ethylphenyl)-2-[[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]acetamide
CID 9356635
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
CID 8540477
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 51684127
1-(1H-indol-3-yl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-2-phenylethanone
CID 86894685

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 16568385) is 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is CN(Cc1cnn(Cc2ccccc2)c1)C(C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is UFKCSDJWLBMMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-31(18-22-16-30-32(20-22)19-21-10-4-2-5-11-21)27(23-12-6-3-7-13-23)28(33)25-17-29-26-15-9-8-14-24(25)26/h2-17,20,27,29H,18-19H2,1H3.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 434.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 16568385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).