2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone

C26H24N4O3S — CID 42111414

IUPAC2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc43)c12
InChIInChI=1S/C26H24N4O3S/c1-17-24-21(26(31)29-13-11-19-9-5-6-10-23(19)29)15-22(18-7-3-2-4-8-18)27-25(24)30(28-17)20-12-14-34(32,33)16-20/h2-10,15,20H,11-14,16H2,1H3/t20-/m1/s1
InChIKeyDGHUMDMNOBXPKG-HXUWFJFHSA-N
MW472.57 g/mol
LogP3.97
Rot. Bonds3

About 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone

2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 42111414) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID42111414
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc43)c12
InChIInChI=1S/C26H24N4O3S/c1-17-24-21(26(31)29-13-11-19-9-5-6-10-23(19)29)15-22(18-7-3-2-4-8-18)27-25(24)30(28-17)20-12-14-34(32,33)16-20/h2-10,15,20H,11-14,16H2,1H3/t20-/m1/s1
InChIKeyDGHUMDMNOBXPKG-HXUWFJFHSA-N
XLogP3.97
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55501194
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461738
N-cyclopentyl-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111445
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42111465

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone (CID 42111414) is 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc43)c12.
What is the InChIKey of 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is DGHUMDMNOBXPKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-24-21(26(31)29-13-11-19-9-5-6-10-23(19)29)15-22(18-7-3-2-4-8-18)27-25(24)30(28-17)20-12-14-34(32,33)16-20/h2-10,15,20H,11-14,16H2,1H3/t20-/m1/s1.
What are the key properties of 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone?
2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 472.57 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 42111414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).