5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole

C25H33N3 — CID 172558583

IUPAC5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole
SMILESCc1c(-c2ccc3c(c2)C(C)(C)CN3)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3/c1-16-21(20-4-5-23-22(9-20)24(2,3)14-26-23)13-27-28(16)15-25-10-17-6-18(11-25)8-19(7-17)12-25/h4-5,9,13,17-19,26H,6-8,10-12,14-15H2,1-3H3
InChIKeyLFMGHBOXLLTTPH-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.78
Rot. Bonds3

About 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole

5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole (PubChem CID 172558583) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole.

Molecular Properties

Compound Name5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole
PubChem CID172558583
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole
SMILESCc1c(-c2ccc3c(c2)C(C)(C)CN3)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3/c1-16-21(20-4-5-23-22(9-20)24(2,3)14-26-23)13-27-28(16)15-25-10-17-6-18(11-25)8-19(7-17)12-25/h4-5,9,13,17-19,26H,6-8,10-12,14-15H2,1-3H3
InChIKeyLFMGHBOXLLTTPH-UHFFFAOYSA-N
XLogP5.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole?
The IUPAC name of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole (CID 172558583) is 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole.
What is the SMILES notation for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole?
The canonical SMILES for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole is Cc1c(-c2ccc3c(c2)C(C)(C)CN3)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole?
The InChIKey is LFMGHBOXLLTTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3/c1-16-21(20-4-5-23-22(9-20)24(2,3)14-26-23)13-27-28(16)15-25-10-17-6-18(11-25)8-19(7-17)12-25/h4-5,9,13,17-19,26H,6-8,10-12,14-15H2,1-3H3.
What are the key properties of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole?
5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole has a molecular weight of 375.56 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole is sourced from PubChem (CID 172558583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).