[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate

C26H21N3O3 — CID 70066226

IUPAC[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C26H21N3O3/c1-29-17-23(25(30)14-11-18-7-9-19(16-27)10-8-18)22-15-21(12-13-24(22)29)32-26(31)28-20-5-3-2-4-6-20/h2-10,12-13,15,17H,11,14H2,1H3,(H,28,31)
InChIKeyHKRGBEJWXIOJPJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.48
Rot. Bonds6

About [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate

[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate (PubChem CID 70066226) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
PubChem CID70066226
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C26H21N3O3/c1-29-17-23(25(30)14-11-18-7-9-19(16-27)10-8-18)22-15-21(12-13-24(22)29)32-26(31)28-20-5-3-2-4-6-20/h2-10,12-13,15,17H,11,14H2,1H3,(H,28,31)
InChIKeyHKRGBEJWXIOJPJ-UHFFFAOYSA-N
XLogP5.48
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate?
The IUPAC name of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate (CID 70066226) is [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate?
The canonical SMILES for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate is Cn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)Nc3ccccc3)ccc21.
What is the InChIKey of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate?
The InChIKey is HKRGBEJWXIOJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-29-17-23(25(30)14-11-18-7-9-19(16-27)10-8-18)22-15-21(12-13-24(22)29)32-26(31)28-20-5-3-2-4-6-20/h2-10,12-13,15,17H,11,14H2,1H3,(H,28,31).
What are the key properties of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate?
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate has a molecular weight of 423.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate is sourced from PubChem (CID 70066226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).