(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

C27H30N4O3S — CID 51684127

IUPAC(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-18-24(19(2)31(29-18)21-13-14-35(33,34)17-21)16-30(3)26(20-9-5-4-6-10-20)27(32)23-15-28-25-12-8-7-11-22(23)25/h4-12,15,21,26,28H,13-14,16-17H2,1-3H3/t21-,26-/m0/s1
InChIKeyJWAWETUMSJVYFB-LVXARBLLSA-N
MW490.63 g/mol
LogP4.40
Rot. Bonds7

About (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 51684127) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID51684127
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-18-24(19(2)31(29-18)21-13-14-35(33,34)17-21)16-30(3)26(20-9-5-4-6-10-20)27(32)23-15-28-25-12-8-7-11-22(23)25/h4-12,15,21,26,28H,13-14,16-17H2,1-3H3/t21-,26-/m0/s1
InChIKeyJWAWETUMSJVYFB-LVXARBLLSA-N
XLogP4.40
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone with MolForge

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Related Compounds

2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)ethanone
CID 40855336
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 8995223
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (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) is (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is JWAWETUMSJVYFB-LVXARBLLSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18-24(19(2)31(29-18)21-13-14-35(33,34)17-21)16-30(3)26(20-9-5-4-6-10-20)27(32)23-15-28-25-12-8-7-11-22(23)25/h4-12,15,21,26,28H,13-14,16-17H2,1-3H3/t21-,26-/m0/s1.
What are the key properties of (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 490.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 51684127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).