2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide

C25H22ClN3O3 — CID 72539103

IUPAC2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3CCCN3)c2)o1
InChIInChI=1S/C25H22ClN3O3/c26-21-9-7-15(12-20(21)24(30)28-14-16-4-3-11-27-16)23-10-8-17(32-23)13-19-18-5-1-2-6-22(18)29-25(19)31/h1-2,5-10,12-13,16,27H,3-4,11,14H2,(H,28,30)(H,29,31)
InChIKeyAPAVOEIHFBXPLV-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.57
Rot. Bonds5

About 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide

2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 72539103) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID72539103
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3CCCN3)c2)o1
InChIInChI=1S/C25H22ClN3O3/c26-21-9-7-15(12-20(21)24(30)28-14-16-4-3-11-27-16)23-10-8-17(32-23)13-19-18-5-1-2-6-22(18)29-25(19)31/h1-2,5-10,12-13,16,27H,3-4,11,14H2,(H,28,30)(H,29,31)
InChIKeyAPAVOEIHFBXPLV-UHFFFAOYSA-N
XLogP4.57
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CX-6258
CID 44545852
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-hydroxypropyl)benzamide
CID 59190121
3-[5-[(E)-(7-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190170
(E)-3-(5-((2-oxoindolin-3-ylidene)methyl)furan-2-yl)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 59190179
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190198
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
(3E)-5-chloro-3-[[5-[2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 59190306
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]ethylidene]-1H-indol-2-one
CID 66772114
5-Chloro-3-((5-(3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl)furan-2-yl)methylene)indolin-2-one
CID 66774402
(3E)-5-chloro-3-[[5-[3-(1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 68032650
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one
CID 70692372
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 70681818

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide (CID 72539103) is 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide is O=C1Nc2ccccc2C1=Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3CCCN3)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is APAVOEIHFBXPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-21-9-7-15(12-20(21)24(30)28-14-16-4-3-11-27-16)23-10-8-17(32-23)13-19-18-5-1-2-6-22(18)29-25(19)31/h1-2,5-10,12-13,16,27H,3-4,11,14H2,(H,28,30)(H,29,31).
What are the key properties of 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide?
2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 447.92 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 72539103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).