3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C20H23BrN4O2 — CID 91959677

IUPAC3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C)c(CCNC(=O)c3nn4c(c3Br)OCCC4)c2c1
InChIInChI=1S/C20H23BrN4O2/c1-11-9-12(2)17-15(10-11)14(13(3)23-17)5-6-22-19(26)18-16(21)20-25(24-18)7-4-8-27-20/h9-10,23H,4-8H2,1-3H3,(H,22,26)
InChIKeyZWOLTSOQTNOILX-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.81
Rot. Bonds4

About 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 91959677) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID91959677
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C)c(CCNC(=O)c3nn4c(c3Br)OCCC4)c2c1
InChIInChI=1S/C20H23BrN4O2/c1-11-9-12(2)17-15(10-11)14(13(3)23-17)5-6-22-19(26)18-16(21)20-25(24-18)7-4-8-27-20/h9-10,23H,4-8H2,1-3H3,(H,22,26)
InChIKeyZWOLTSOQTNOILX-UHFFFAOYSA-N
XLogP3.81
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,5,7-trimethyl-1H-indol-3-yl)propyl]morpholine
CID 170871014
3-chloro-N-propyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959618
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
CID 70759934
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
CID 91959711
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959510
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
CID 46963623
3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959454
2,5,7-trimethyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 96679391
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 91959704
N,N,3-trimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959475
1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97119156
1-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97119155

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 91959677) is 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(C)c2[nH]c(C)c(CCNC(=O)c3nn4c(c3Br)OCCC4)c2c1.
What is the InChIKey of 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is ZWOLTSOQTNOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-11-9-12(2)17-15(10-11)14(13(3)23-17)5-6-22-19(26)18-16(21)20-25(24-18)7-4-8-27-20/h9-10,23H,4-8H2,1-3H3,(H,22,26).
What are the key properties of 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,5,7-trimethyl-1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 91959677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).