methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate

C18H21BrN2O5 — CID 175603379

IUPACmethyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)CCCCC1
InChIInChI=1S/C18H21BrN2O5/c1-26-16(24)17(7-3-2-4-8-17)21-14(22)10-18(25)12-9-11(19)5-6-13(12)20-15(18)23/h5-6,9,25H,2-4,7-8,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyYUSYMWVXBGFOKJ-UHFFFAOYSA-N
MW425.28 g/mol
LogP1.97
Rot. Bonds4

About methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 175603379) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID175603379
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Namemethyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)CCCCC1
InChIInChI=1S/C18H21BrN2O5/c1-26-16(24)17(7-3-2-4-8-17)21-14(22)10-18(25)12-9-11(19)5-6-13(12)20-15(18)23/h5-6,9,25H,2-4,7-8,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyYUSYMWVXBGFOKJ-UHFFFAOYSA-N
XLogP1.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate (CID 175603379) is methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)CCCCC1.
What is the InChIKey of methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YUSYMWVXBGFOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5/c1-26-16(24)17(7-3-2-4-8-17)21-14(22)10-18(25)12-9-11(19)5-6-13(12)20-15(18)23/h5-6,9,25H,2-4,7-8,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 425.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 175603379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).