methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H22BrN3O3 — CID 166198866

IUPACmethyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C20H22BrN3O3/c1-27-20(26)18-10-13-5-2-3-8-17(13)24(18)19(25)14-6-4-7-16(9-14)23-12-15(21)11-22-23/h4,6-7,9,11-13,17-18H,2-3,5,8,10H2,1H3/t13-,17-,18-/m0/s1
InChIKeyRTBSNYBMJUAEAF-KKXDTOCCSA-N
MW432.32 g/mol
LogP3.58
Rot. Bonds3

About methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 166198866) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID166198866
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Namemethyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C20H22BrN3O3/c1-27-20(26)18-10-13-5-2-3-8-17(13)24(18)19(25)14-6-4-7-16(9-14)23-12-15(21)11-22-23/h4,6-7,9,11-13,17-18H,2-3,5,8,10H2,1H3/t13-,17-,18-/m0/s1
InChIKeyRTBSNYBMJUAEAF-KKXDTOCCSA-N
XLogP3.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 166198866) is methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(-n2cc(Br)cn2)c1.
What is the InChIKey of methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is RTBSNYBMJUAEAF-KKXDTOCCSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-27-20(26)18-10-13-5-2-3-8-17(13)24(18)19(25)14-6-4-7-16(9-14)23-12-15(21)11-22-23/h4,6-7,9,11-13,17-18H,2-3,5,8,10H2,1H3/t13-,17-,18-/m0/s1.
What are the key properties of methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-1-[3-(4-bromopyrazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 166198866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).