tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid

C26H29ClN4O3 — CID 67062583

IUPACtert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)31(25(33)34)22(12-17-4-7-21(27)8-5-17)10-11-30-16-20(15-28-30)18-6-9-23-19(13-18)14-24(32)29-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,32)(H,33,34)/t22-/m1/s1
InChIKeyCNJWYJWGUUHTDE-JOCHJYFZSA-N
MW481.00 g/mol
LogP5.48
Rot. Bonds7

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

tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (PubChem CID 67062583) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
PubChem CID67062583
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Nametert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)31(25(33)34)22(12-17-4-7-21(27)8-5-17)10-11-30-16-20(15-28-30)18-6-9-23-19(13-18)14-24(32)29-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,32)(H,33,34)/t22-/m1/s1
InChIKeyCNJWYJWGUUHTDE-JOCHJYFZSA-N
XLogP5.48
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(2-((1H-pyrazol-1-yl)methyl)phenyl)piperazin-1-yl)((3S,4R)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44444438
3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
CID 155537652
US11274090, Example 5 Isomer 1
CID 139426238
US11274090, Example 3 Isomer 1
CID 156293330
N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 16033073
US11274090, Example 3 Isomer 4
CID 139426233
3-Benzyl-3-Methyl-5-(1-Methylpyrazol-4-Yl)indolin-2-One
CID 91754980
3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
CID 45178769
(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-(2,3-dihydro-1H-isoindol-5-ylamino)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 177664368
N-[1-[(4-chlorophenyl)methyl]-4-[2-oxo-5-(trifluoromethyl)-1,3-dihydroindol-3-yl]pyrazol-5-yl]acetamide
CID 123137078
[5-[2-[(2-Chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydroindol-1-yl]-(3-fluoropyrrolidin-3-yl)methanone
CID 130345375
[5-[2-[(4-Chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydroindol-1-yl]-(3-fluoropyrrolidin-3-yl)methanone
CID 130345381

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (CID 67062583) is tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The InChIKey is CNJWYJWGUUHTDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-26(2,3)31(25(33)34)22(12-17-4-7-21(27)8-5-17)10-11-30-16-20(15-28-30)18-6-9-23-19(13-18)14-24(32)29-23/h4-9,13,15-16,22H,10-12,14H2,1-3H3,(H,29,32)(H,33,34)/t22-/m1/s1.
What are the key properties of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid has a molecular weight of 481.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67062583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).