tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate

C26H29ClN4O3 — CID 91223285

IUPACtert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)34-25(33)29-22(12-17-4-7-21(27)8-5-17)10-11-31-16-20(15-28-31)18-6-9-23-19(13-18)14-24(32)30-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyLXXIZWMKQABQDF-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate (PubChem CID 91223285) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate
PubChem CID91223285
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)34-25(33)29-22(12-17-4-7-21(27)8-5-17)10-11-31-16-20(15-28-31)18-6-9-23-19(13-18)14-24(32)30-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyLXXIZWMKQABQDF-UHFFFAOYSA-N
XLogP5.22
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate (CID 91223285) is tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate?
The InChIKey is LXXIZWMKQABQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-26(2,3)34-25(33)29-22(12-17-4-7-21(27)8-5-17)10-11-31-16-20(15-28-31)18-6-9-23-19(13-18)14-24(32)30-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate has a molecular weight of 481.00 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91223285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).