N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide

C20H26BrN3O3 — CID 89021847

IUPACN-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide
SMILESO=NCC(CO)n1cc(NC(=O)CC2CCCCCC2)c2c(Br)cccc21
InChIInChI=1S/C20H26BrN3O3/c21-16-8-5-9-18-20(16)17(12-24(18)15(13-25)11-22-27)23-19(26)10-14-6-3-1-2-4-7-14/h5,8-9,12,14-15,25H,1-4,6-7,10-11,13H2,(H,23,26)
InChIKeyXWKMWFRNHGWHAM-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.00
Rot. Bonds7

About N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide

N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide (PubChem CID 89021847) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide
PubChem CID89021847
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC NameN-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide
SMILESO=NCC(CO)n1cc(NC(=O)CC2CCCCCC2)c2c(Br)cccc21
InChIInChI=1S/C20H26BrN3O3/c21-16-8-5-9-18-20(16)17(12-24(18)15(13-25)11-22-27)23-19(26)10-14-6-3-1-2-4-7-14/h5,8-9,12,14-15,25H,1-4,6-7,10-11,13H2,(H,23,26)
InChIKeyXWKMWFRNHGWHAM-UHFFFAOYSA-N
XLogP5.00
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide?
The IUPAC name of N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide (CID 89021847) is N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide.
What is the SMILES notation for N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide?
The canonical SMILES for N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide is O=NCC(CO)n1cc(NC(=O)CC2CCCCCC2)c2c(Br)cccc21.
What is the InChIKey of N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide?
The InChIKey is XWKMWFRNHGWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c21-16-8-5-9-18-20(16)17(12-24(18)15(13-25)11-22-27)23-19(26)10-14-6-3-1-2-4-7-14/h5,8-9,12,14-15,25H,1-4,6-7,10-11,13H2,(H,23,26).
What are the key properties of N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide?
N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide has a molecular weight of 436.35 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-(1-hydroxy-3-nitrosopropan-2-yl)indol-3-yl]-2-cycloheptylacetamide is sourced from PubChem (CID 89021847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).