[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid

C26H29ClN4O3 — CID 67062584

IUPAC[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3c(c2)CC(=O)N3)cn1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)23(13-21(29-25(33)34)10-16-4-7-20(27)8-5-16)31-15-19(14-28-31)17-6-9-22-18(11-17)12-24(32)30-22/h4-9,11,14-15,21,23,29H,10,12-13H2,1-3H3,(H,30,32)(H,33,34)/t21?,23-/m0/s1
InChIKeyRPEMVPIWGABNJW-YANBTOMASA-N
MW481.00 g/mol
LogP5.55
Rot. Bonds7

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

[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid (PubChem CID 67062584) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
PubChem CID67062584
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3c(c2)CC(=O)N3)cn1
InChIInChI=1S/C26H29ClN4O3/c1-26(2,3)23(13-21(29-25(33)34)10-16-4-7-20(27)8-5-16)31-15-19(14-28-31)17-6-9-22-18(11-17)12-24(32)30-22/h4-9,11,14-15,21,23,29H,10,12-13H2,1-3H3,(H,30,32)(H,33,34)/t21?,23-/m0/s1
InChIKeyRPEMVPIWGABNJW-YANBTOMASA-N
XLogP5.55
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid (CID 67062584) is [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid is CC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3c(c2)CC(=O)N3)cn1.
What is the InChIKey of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The InChIKey is RPEMVPIWGABNJW-YANBTOMASA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-26(2,3)23(13-21(29-25(33)34)10-16-4-7-20(27)8-5-16)31-15-19(14-28-31)17-6-9-22-18(11-17)12-24(32)30-22/h4-9,11,14-15,21,23,29H,10,12-13H2,1-3H3,(H,30,32)(H,33,34)/t21?,23-/m0/s1.
What are the key properties of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid has a molecular weight of 481.00 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid is sourced from PubChem (CID 67062584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).