5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane

C21H37N3O — CID 143731575

IUPAC5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane
SMILESC1CNCCOC1.CC.Cc1c[nH]c2ncc(C3CCCCC3)cc12.[H][H]
InChIInChI=1S/C14H18N2.C5H11NO.C2H6.H2/c1-10-8-15-14-13(10)7-12(9-16-14)11-5-3-2-4-6-11;1-2-6-3-5-7-4-1;1-2;/h7-9,11H,2-6H2,1H3,(H,15,16);6H,1-5H2;1-2H3;1H
InChIKeyBQHGVJAVXYKROO-UHFFFAOYSA-N
MW347.55 g/mol
LogP5.19
Rot. Bonds1

About 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane

5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane (PubChem CID 143731575) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane.

Molecular Properties

Compound Name5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane
PubChem CID143731575
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane
SMILESC1CNCCOC1.CC.Cc1c[nH]c2ncc(C3CCCCC3)cc12.[H][H]
InChIInChI=1S/C14H18N2.C5H11NO.C2H6.H2/c1-10-8-15-14-13(10)7-12(9-16-14)11-5-3-2-4-6-11;1-2-6-3-5-7-4-1;1-2;/h7-9,11H,2-6H2,1H3,(H,15,16);6H,1-5H2;1-2H3;1H
InChIKeyBQHGVJAVXYKROO-UHFFFAOYSA-N
XLogP5.19
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane
CID 143731585
5-cyclohexyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
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3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
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3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
CID 177072471
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 24992116
5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane
CID 145223715
5-[4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine;1,4-oxazepane
CID 155744979
4-[4-[3-(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 143731732
3-methyl-5-[3-[1-(oxetan-3-yl)pyrrolidin-3-yl]-2-propan-2-yl-1,5-dihydropyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 134316681
(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
CID 170022165
7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-piperidin-2-ylisoquinoline
CID 170022018
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 164913166

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane?
The IUPAC name of 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane (CID 143731575) is 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane.
What is the SMILES notation for 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane?
The canonical SMILES for 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane is C1CNCCOC1.CC.Cc1c[nH]c2ncc(C3CCCCC3)cc12.[H][H].
What is the InChIKey of 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane?
The InChIKey is BQHGVJAVXYKROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C5H11NO.C2H6.H2/c1-10-8-15-14-13(10)7-12(9-16-14)11-5-3-2-4-6-11;1-2-6-3-5-7-4-1;1-2;/h7-9,11H,2-6H2,1H3,(H,15,16);6H,1-5H2;1-2H3;1H.
What are the key properties of 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane?
5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane has a molecular weight of 347.55 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane is sourced from PubChem (CID 143731575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).