1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea

C25H33N5O2 — CID 118865713

IUPAC1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea
SMILESCN(CCC#N)C(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C25H33N5O2/c1-28(13-5-12-26)25(32)27-20-8-9-23-21(16-20)22(17-29(23)2)18-10-14-30(15-11-18)24(31)19-6-3-4-7-19/h8-9,16-19H,3-7,10-11,13-15H2,1-2H3,(H,27,32)
InChIKeyDYJXNWZLJRHVFG-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.45
Rot. Bonds5

About 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea

1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea (PubChem CID 118865713) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea
PubChem CID118865713
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea
SMILESCN(CCC#N)C(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C25H33N5O2/c1-28(13-5-12-26)25(32)27-20-8-9-23-21(16-20)22(17-29(23)2)18-10-14-30(15-11-18)24(31)19-6-3-4-7-19/h8-9,16-19H,3-7,10-11,13-15H2,1-2H3,(H,27,32)
InChIKeyDYJXNWZLJRHVFG-UHFFFAOYSA-N
XLogP4.45
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea 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 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea (CID 118865713) is 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea is CN(CCC#N)C(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)C3CCCC3)CC1)cn2C.
What is the InChIKey of 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea?
The InChIKey is DYJXNWZLJRHVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-28(13-5-12-26)25(32)27-20-8-9-23-21(16-20)22(17-29(23)2)18-10-14-30(15-11-18)24(31)19-6-3-4-7-19/h8-9,16-19H,3-7,10-11,13-15H2,1-2H3,(H,27,32).
What are the key properties of 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea?
1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea has a molecular weight of 435.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-1-methylurea is sourced from PubChem (CID 118865713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).