3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one

C28H37N5O — CID 136650272

IUPAC3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one
SMILESCC1C2=CN(CCN3CCCC3)CCC2N=C1C=C1C(=O)Nc2cccc(C3CCNCC3)c21
InChIInChI=1S/C28H37N5O/c1-19-23-18-33(16-15-32-12-2-3-13-32)14-9-24(23)30-26(19)17-22-27-21(20-7-10-29-11-8-20)5-4-6-25(27)31-28(22)34/h4-6,17-20,24,29H,2-3,7-16H2,1H3,(H,31,34)
InChIKeyRGQGFZICCFVVCO-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.63
Rot. Bonds5

About 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one

3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one (PubChem CID 136650272) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one
PubChem CID136650272
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one
SMILESCC1C2=CN(CCN3CCCC3)CCC2N=C1C=C1C(=O)Nc2cccc(C3CCNCC3)c21
InChIInChI=1S/C28H37N5O/c1-19-23-18-33(16-15-32-12-2-3-13-32)14-9-24(23)30-26(19)17-22-27-21(20-7-10-29-11-8-20)5-4-6-25(27)31-28(22)34/h4-6,17-20,24,29H,2-3,7-16H2,1H3,(H,31,34)
InChIKeyRGQGFZICCFVVCO-UHFFFAOYSA-N
XLogP3.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one 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-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one?
The IUPAC name of 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one (CID 136650272) is 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one.
What is the SMILES notation for 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one?
The canonical SMILES for 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one is CC1C2=CN(CCN3CCCC3)CCC2N=C1C=C1C(=O)Nc2cccc(C3CCNCC3)c21.
What is the InChIKey of 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one?
The InChIKey is RGQGFZICCFVVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-19-23-18-33(16-15-32-12-2-3-13-32)14-9-24(23)30-26(19)17-22-27-21(20-7-10-29-11-8-20)5-4-6-25(27)31-28(22)34/h4-6,17-20,24,29H,2-3,7-16H2,1H3,(H,31,34).
What are the key properties of 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one?
3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one has a molecular weight of 459.64 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-(2-pyrrolidin-1-ylethyl)-3,6,7,7a-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methylidene]-4-piperidin-4-yl-1H-indol-2-one is sourced from PubChem (CID 136650272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).