4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

C29H27N5O — CID 139426153

IUPAC4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)[C@@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1
InChIInChI=1S/C29H27N5O/c1-33-20-26(19-32-33)24-11-12-27-25(17-24)14-16-34(27)29(35)28(23-5-3-2-4-6-23)31-15-13-21-7-9-22(18-30)10-8-21/h2-12,17,19-20,28,31H,13-16H2,1H3/t28-/m0/s1
InChIKeyPLIOUZZJBKYIKV-NDEPHWFRSA-N
MW461.57 g/mol
LogP4.42
Rot. Bonds7

About 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139426153) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
PubChem CID139426153
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)[C@@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1
InChIInChI=1S/C29H27N5O/c1-33-20-26(19-32-33)24-11-12-27-25(17-24)14-16-34(27)29(35)28(23-5-3-2-4-6-23)31-15-13-21-7-9-22(18-30)10-8-21/h2-12,17,19-20,28,31H,13-16H2,1H3/t28-/m0/s1
InChIKeyPLIOUZZJBKYIKV-NDEPHWFRSA-N
XLogP4.42
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile 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 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139426153) is 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is Cn1cc(-c2ccc3c(c2)CCN3C(=O)[C@@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1.
What is the InChIKey of 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The InChIKey is PLIOUZZJBKYIKV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27N5O/c1-33-20-26(19-32-33)24-11-12-27-25(17-24)14-16-34(27)29(35)28(23-5-3-2-4-6-23)31-15-13-21-7-9-22(18-30)10-8-21/h2-12,17,19-20,28,31H,13-16H2,1H3/t28-/m0/s1.
What are the key properties of 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139426153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).