1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

C26H38N4O — CID 86936560

IUPAC1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(CN2CCc3ccccc32)CC1
InChIInChI=1S/C26H38N4O/c1-19(2)17-30-21(4)24(20(3)27-30)9-10-26(31)28-14-11-22(12-15-28)18-29-16-13-23-7-5-6-8-25(23)29/h5-8,19,22H,9-18H2,1-4H3
InChIKeySFSKDMQZUBHCJK-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (PubChem CID 86936560) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
PubChem CID86936560
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(CN2CCc3ccccc32)CC1
InChIInChI=1S/C26H38N4O/c1-19(2)17-30-21(4)24(20(3)27-30)9-10-26(31)28-14-11-22(12-15-28)18-29-16-13-23-7-5-6-8-25(23)29/h5-8,19,22H,9-18H2,1-4H3
InChIKeySFSKDMQZUBHCJK-UHFFFAOYSA-N
XLogP4.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112800664
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24655557
N-[1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 33163292
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 119624181
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
3-(3,4-difluorophenyl)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 86936518
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37322712
(2R)-2-amino-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119861404
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195588
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-2,3-dihydroindole-6-sulfonamide
CID 86973621

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (CID 86936560) is 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(CN2CCc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The InChIKey is SFSKDMQZUBHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-19(2)17-30-21(4)24(20(3)27-30)9-10-26(31)28-14-11-22(12-15-28)18-29-16-13-23-7-5-6-8-25(23)29/h5-8,19,22H,9-18H2,1-4H3.
What are the key properties of 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one has a molecular weight of 422.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 86936560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).