7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile

C19H27BrN2O2 — CID 156789605

IUPAC7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile
SMILESCC(C)N1CC(C)(COC2CCCCO2)C2CC(C#N)=CC(Br)=C21
InChIInChI=1S/C19H27BrN2O2/c1-13(2)22-11-19(3,12-24-17-6-4-5-7-23-17)15-8-14(10-21)9-16(20)18(15)22/h9,13,15,17H,4-8,11-12H2,1-3H3
InChIKeyHEWRVTPRKSRNQN-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.34
Rot. Bonds4

About 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile

7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile (PubChem CID 156789605) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile
PubChem CID156789605
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile
SMILESCC(C)N1CC(C)(COC2CCCCO2)C2CC(C#N)=CC(Br)=C21
InChIInChI=1S/C19H27BrN2O2/c1-13(2)22-11-19(3,12-24-17-6-4-5-7-23-17)15-8-14(10-21)9-16(20)18(15)22/h9,13,15,17H,4-8,11-12H2,1-3H3
InChIKeyHEWRVTPRKSRNQN-UHFFFAOYSA-N
XLogP4.34
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(2-methyloxiran-2-yl)methoxy]oxane
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2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
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1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole-4,5-dicarbonitrile
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7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
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2-[(1,4-dimethylcyclohexyl)methoxy]oxane
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N-[1-hydroxy-4-[1-(oxan-2-yloxymethyl)cyclohexyl]azet-2-ylidene]acetamide
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3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile
CID 68711342
5-bromo-2-[3,3-difluoro-1-(oxan-2-yloxymethyl)cyclobutyl]pyridine
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2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile?
The IUPAC name of 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile (CID 156789605) is 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile.
What is the SMILES notation for 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile?
The canonical SMILES for 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile is CC(C)N1CC(C)(COC2CCCCO2)C2CC(C#N)=CC(Br)=C21.
What is the InChIKey of 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile?
The InChIKey is HEWRVTPRKSRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-13(2)22-11-19(3,12-24-17-6-4-5-7-23-17)15-8-14(10-21)9-16(20)18(15)22/h9,13,15,17H,4-8,11-12H2,1-3H3.
What are the key properties of 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile?
7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile has a molecular weight of 395.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-3a,4-dihydro-2H-indole-5-carbonitrile is sourced from PubChem (CID 156789605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).