1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C52H60BBrN8O4 — CID 159232701

IUPAC1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCN1CCCC12C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)c1ccccc12.CN1CCCC12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H24N4O.C19H19BrN2O.C10H17BN2O2/c1-25-13-5-12-23(25)20-6-3-4-7-21(20)27(22(23)28)15-17-8-10-18(11-9-17)19-14-24-26(2)16-19;1-21-12-4-11-19(21)16-5-2-3-6-17(16)22(18(19)23)13-14-7-9-15(20)10-8-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3;2-3,5-10H,4,11-13H2,1H3;6-7H,1-5H3
InChIKeyKTCJHJQIHNTESH-UHFFFAOYSA-N
MW951.82 g/mol
LogP8.19
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159232701) has the molecular formula C52H60BBrN8O4 and a molecular weight of 951.82 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159232701
Molecular FormulaC52H60BBrN8O4
Molecular Weight951.82 g/mol
Exact Mass950.40
IUPAC Name1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCN1CCCC12C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)c1ccccc12.CN1CCCC12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H24N4O.C19H19BrN2O.C10H17BN2O2/c1-25-13-5-12-23(25)20-6-3-4-7-21(20)27(22(23)28)15-17-8-10-18(11-9-17)19-14-24-26(2)16-19;1-21-12-4-11-19(21)16-5-2-3-6-17(16)22(18(19)23)13-14-7-9-15(20)10-8-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3;2-3,5-10H,4,11-13H2,1H3;6-7H,1-5H3
InChIKeyKTCJHJQIHNTESH-UHFFFAOYSA-N
XLogP8.19
TPSA101.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.82
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline
CID 157379135
4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158710919
3-Amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
CID 158804261
3-Amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;methane
CID 159466763
tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
CID 159662623
1-[(4-Bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1-[(4-bromophenyl)methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161159309
tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 161795102

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159232701) is 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CN1CCCC12C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)c1ccccc12.CN1CCCC12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KTCJHJQIHNTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C19H19BrN2O.C10H17BN2O2/c1-25-13-5-12-23(25)20-6-3-4-7-21(20)27(22(23)28)15-17-8-10-18(11-9-17)19-14-24-26(2)16-19;1-21-12-4-11-19(21)16-5-2-3-6-17(16)22(18(19)23)13-14-7-9-15(20)10-8-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3;2-3,5-10H,4,11-13H2,1H3;6-7H,1-5H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 951.82 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159232701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).