[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid

C15H17N3O2 — CID 70391621

IUPAC[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc2[nH]c(C)c(CC#N)c2c1
InChIInChI=1S/C15H17N3O2/c1-3-8-18(15(19)20)11-4-5-14-13(9-11)12(6-7-16)10(2)17-14/h4-5,9,17H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyACAMXGSARRGBHV-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.44
Rot. Bonds4

About [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid

[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid (PubChem CID 70391621) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid.

Molecular Properties

Compound Name[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid
PubChem CID70391621
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc2[nH]c(C)c(CC#N)c2c1
InChIInChI=1S/C15H17N3O2/c1-3-8-18(15(19)20)11-4-5-14-13(9-11)12(6-7-16)10(2)17-14/h4-5,9,17H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyACAMXGSARRGBHV-UHFFFAOYSA-N
XLogP3.44
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid?
The IUPAC name of [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid (CID 70391621) is [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid.
What is the SMILES notation for [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid?
The canonical SMILES for [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid is CCCN(C(=O)O)c1ccc2[nH]c(C)c(CC#N)c2c1.
What is the InChIKey of [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid?
The InChIKey is ACAMXGSARRGBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-8-18(15(19)20)11-4-5-14-13(9-11)12(6-7-16)10(2)17-14/h4-5,9,17H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid?
[3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid has a molecular weight of 271.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-2-methyl-1H-indol-5-yl]-propylcarbamic acid is sourced from PubChem (CID 70391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).