[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid

C18H15N3O2 — CID 139388369

IUPAC[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccc(-n2cc(C#N)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C18H15N3O2/c1-20(18(22)23)11-13-6-8-15(9-7-13)21-12-14(10-19)16-4-2-3-5-17(16)21/h2-9,12H,11H2,1H3,(H,22,23)
InChIKeyKWKXCAIFGYRGEN-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.61
Rot. Bonds3

About [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid

[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid (PubChem CID 139388369) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid
PubChem CID139388369
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccc(-n2cc(C#N)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C18H15N3O2/c1-20(18(22)23)11-13-6-8-15(9-7-13)21-12-14(10-19)16-4-2-3-5-17(16)21/h2-9,12H,11H2,1H3,(H,22,23)
InChIKeyKWKXCAIFGYRGEN-UHFFFAOYSA-N
XLogP3.61
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid?
The IUPAC name of [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid (CID 139388369) is [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid is CN(Cc1ccc(-n2cc(C#N)c3ccccc32)cc1)C(=O)O.
What is the InChIKey of [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid?
The InChIKey is KWKXCAIFGYRGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-20(18(22)23)11-13-6-8-15(9-7-13)21-12-14(10-19)16-4-2-3-5-17(16)21/h2-9,12H,11H2,1H3,(H,22,23).
What are the key properties of [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid?
[4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid has a molecular weight of 305.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyanoindol-1-yl)phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 139388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).