1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

C25H21N3OS — CID 9321440

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H21N3OS/c1-17-15-19-11-5-8-14-22(19)28(17)23(29)16-30-25-21-13-7-6-12-20(21)24(26-27-25)18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyJARVVBSOVXKYMH-KRWDZBQOSA-N
MW411.53 g/mol
LogP5.37
Rot. Bonds4

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (PubChem CID 9321440) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
PubChem CID9321440
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H21N3OS/c1-17-15-19-11-5-8-14-22(19)28(17)23(29)16-30-25-21-13-7-6-12-20(21)24(26-27-25)18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyJARVVBSOVXKYMH-KRWDZBQOSA-N
XLogP5.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2370472
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 25451162
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (CID 9321440) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The InChIKey is JARVVBSOVXKYMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-17-15-19-11-5-8-14-22(19)28(17)23(29)16-30-25-21-13-7-6-12-20(21)24(26-27-25)18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is sourced from PubChem (CID 9321440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).