3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride

C25H29ClN4O2 — CID 141246246

IUPAC3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(CCC3CCNC3=O)cc2C1=Cc1cc(CN2C[C@H]3C[C@H]3C2)c[nH]1
InChIInChI=1S/C25H28N4O2.ClH/c30-24-17(5-6-26-24)3-1-15-2-4-23-21(8-15)22(25(31)28-23)10-20-7-16(11-27-20)12-29-13-18-9-19(18)14-29;/h2,4,7-8,10-11,17-19,27H,1,3,5-6,9,12-14H2,(H,26,30)(H,28,31);1H/t17?,18-,19+;
InChIKeyBXQHGYNTJOQFGG-HVHYJLQISA-N
MW452.99 g/mol
LogP3.45
Rot. Bonds6

About 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride

3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride (PubChem CID 141246246) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride
PubChem CID141246246
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(CCC3CCNC3=O)cc2C1=Cc1cc(CN2C[C@H]3C[C@H]3C2)c[nH]1
InChIInChI=1S/C25H28N4O2.ClH/c30-24-17(5-6-26-24)3-1-15-2-4-23-21(8-15)22(25(31)28-23)10-20-7-16(11-27-20)12-29-13-18-9-19(18)14-29;/h2,4,7-8,10-11,17-19,27H,1,3,5-6,9,12-14H2,(H,26,30)(H,28,31);1H/t17?,18-,19+;
InChIKeyBXQHGYNTJOQFGG-HVHYJLQISA-N
XLogP3.45
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
CID 66764671
3-[2-[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-oxazolidin-2-one;hydrochloride
CID 66636348
3-[[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173003299
5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 66636334
1-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]pyrrolidine-2,5-dione
CID 66636228
(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]methylidene]-5-[(2-oxopyrrolidin-3-yl)methyl]-1H-indol-2-one
CID 141246286
3-[[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-4-fluoro-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 66636278
3-[2-[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 87213967
3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 71812212
3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-indol-2-one
CID 66636569
3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione
CID 87085701
[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate
CID 142741993

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride?
The IUPAC name of 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride (CID 141246246) is 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride.
What is the SMILES notation for 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride?
The canonical SMILES for 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride is Cl.O=C1Nc2ccc(CCC3CCNC3=O)cc2C1=Cc1cc(CN2C[C@H]3C[C@H]3C2)c[nH]1.
What is the InChIKey of 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride?
The InChIKey is BXQHGYNTJOQFGG-HVHYJLQISA-N. The full InChI is InChI=1S/C25H28N4O2.ClH/c30-24-17(5-6-26-24)3-1-15-2-4-23-21(8-15)22(25(31)28-23)10-20-7-16(11-27-20)12-29-13-18-9-19(18)14-29;/h2,4,7-8,10-11,17-19,27H,1,3,5-6,9,12-14H2,(H,26,30)(H,28,31);1H/t17?,18-,19+;.
What are the key properties of 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride?
3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride has a molecular weight of 452.99 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 141246246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).