1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole

C22H25N3 — CID 90068395

IUPAC1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
SMILESCC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C22H25N3/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24)
InChIKeySKRUFMJWDWZQBI-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.94
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole

1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole (PubChem CID 90068395) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
PubChem CID90068395
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
SMILESCC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C22H25N3/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24)
InChIKeySKRUFMJWDWZQBI-UHFFFAOYSA-N
XLogP4.94
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole (CID 90068395) is 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole is CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The InChIKey is SKRUFMJWDWZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole has a molecular weight of 331.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole is sourced from PubChem (CID 90068395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).