5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile

C16H17ClN2O — CID 177080393

IUPAC5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile
SMILESCc1c(C#N)n(CC2CCOCC2)c2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O/c1-11-14-8-13(17)2-3-15(14)19(16(11)9-18)10-12-4-6-20-7-5-12/h2-3,8,12H,4-7,10H2,1H3
InChIKeyWIIXRXGEWIGJMB-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.90
Rot. Bonds2

About 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile

5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile (PubChem CID 177080393) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile
PubChem CID177080393
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile
SMILESCc1c(C#N)n(CC2CCOCC2)c2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O/c1-11-14-8-13(17)2-3-15(14)19(16(11)9-18)10-12-4-6-20-7-5-12/h2-3,8,12H,4-7,10H2,1H3
InChIKeyWIIXRXGEWIGJMB-UHFFFAOYSA-N
XLogP3.90
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The IUPAC name of 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile (CID 177080393) is 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile.
What is the SMILES notation for 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The canonical SMILES for 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile is Cc1c(C#N)n(CC2CCOCC2)c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The InChIKey is WIIXRXGEWIGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-11-14-8-13(17)2-3-15(14)19(16(11)9-18)10-12-4-6-20-7-5-12/h2-3,8,12H,4-7,10H2,1H3.
What are the key properties of 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile is sourced from PubChem (CID 177080393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).