1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone

C26H28BrClF2N2O4 — CID 167616886

IUPAC1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone
SMILESCC(C)N1c2c(Br)cc(C(=O)Cc3ccc(OC(F)(F)Cl)cc3)cc2CC1(C)C(=O)N1CCOCC1
InChIInChI=1S/C26H28BrClF2N2O4/c1-16(2)32-23-19(15-25(32,3)24(34)31-8-10-35-11-9-31)13-18(14-21(23)27)22(33)12-17-4-6-20(7-5-17)36-26(28,29)30/h4-7,13-14,16H,8-12,15H2,1-3H3
InChIKeyLWIYIGSWSGAXGL-UHFFFAOYSA-N
MW585.87 g/mol
LogP5.43
Rot. Bonds7

About 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone

1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone (PubChem CID 167616886) has the molecular formula C26H28BrClF2N2O4 and a molecular weight of 585.87 g/mol. Its IUPAC name is 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone
PubChem CID167616886
Molecular FormulaC26H28BrClF2N2O4
Molecular Weight585.87 g/mol
Exact Mass584.09
IUPAC Name1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone
SMILESCC(C)N1c2c(Br)cc(C(=O)Cc3ccc(OC(F)(F)Cl)cc3)cc2CC1(C)C(=O)N1CCOCC1
InChIInChI=1S/C26H28BrClF2N2O4/c1-16(2)32-23-19(15-25(32,3)24(34)31-8-10-35-11-9-31)13-18(14-21(23)27)22(33)12-17-4-6-20(7-5-17)36-26(28,29)30/h4-7,13-14,16H,8-12,15H2,1-3H3
InChIKeyLWIYIGSWSGAXGL-UHFFFAOYSA-N
XLogP5.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone?
The IUPAC name of 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone (CID 167616886) is 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone is CC(C)N1c2c(Br)cc(C(=O)Cc3ccc(OC(F)(F)Cl)cc3)cc2CC1(C)C(=O)N1CCOCC1.
What is the InChIKey of 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone?
The InChIKey is LWIYIGSWSGAXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClF2N2O4/c1-16(2)32-23-19(15-25(32,3)24(34)31-8-10-35-11-9-31)13-18(14-21(23)27)22(33)12-17-4-6-20(7-5-17)36-26(28,29)30/h4-7,13-14,16H,8-12,15H2,1-3H3.
What are the key properties of 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone?
1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone has a molecular weight of 585.87 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indol-5-yl]-2-[4-[chloro(difluoro)methoxy]phenyl]ethanone is sourced from PubChem (CID 167616886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).