(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C40H47Br2N5O5 — CID 160549216

IUPAC(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(Br)cc2nn1C
InChIInChI=1S/C24H28BrN3O3.C16H19BrN2O2/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21;1-9-16-14(18-19(9)3)7-12(17)8-15(16)21-10(2)11-4-5-13(20)6-11/h6-9,11-12,14,16,18H,10,13H2,1-5H3;7-8,10-11H,4-6H2,1-3H3/t14-,16+,18+;10-,11+/m01/s1
InChIKeyQXVJKRRNNKTWNK-QODBVKPISA-N
MW837.65 g/mol
LogP8.81
Rot. Bonds9

About (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 160549216) has the molecular formula C40H47Br2N5O5 and a molecular weight of 837.65 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID160549216
Molecular FormulaC40H47Br2N5O5
Molecular Weight837.65 g/mol
Exact Mass835.19
IUPAC Name(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(Br)cc2nn1C
InChIInChI=1S/C24H28BrN3O3.C16H19BrN2O2/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21;1-9-16-14(18-19(9)3)7-12(17)8-15(16)21-10(2)11-4-5-13(20)6-11/h6-9,11-12,14,16,18H,10,13H2,1-5H3;7-8,10-11H,4-6H2,1-3H3/t14-,16+,18+;10-,11+/m01/s1
InChIKeyQXVJKRRNNKTWNK-QODBVKPISA-N
XLogP8.81
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.65
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664233
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664234
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126681021
(4R)-4-[1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 175135442
(4R)-4-[(1R)-1-(6-bromo-2-methyl-indazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 118386405
(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]pyrrolidin-2-one
CID 126664260
4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]pyrrolidin-2-one
CID 126664261
(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664271
4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664272
(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
CID 126700611
(4R)-4-[1-(6-bromo-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 156143298
(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;6-bromo-4-fluoro-2,3-dimethylindazole;(4R)-4-[(1R)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 157869661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 160549216) is (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(Br)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is QXVJKRRNNKTWNK-QODBVKPISA-N. The full InChI is InChI=1S/C24H28BrN3O3.C16H19BrN2O2/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21;1-9-16-14(18-19(9)3)7-12(17)8-15(16)21-10(2)11-4-5-13(20)6-11/h6-9,11-12,14,16,18H,10,13H2,1-5H3;7-8,10-11H,4-6H2,1-3H3/t14-,16+,18+;10-,11+/m01/s1.
What are the key properties of (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 837.65 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]cyclopentan-1-one;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 160549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).