3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide

C29H30ClN3O3 — CID 59190107

IUPAC3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
SMILESCC1CCN(CCCNC(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C29H30ClN3O3/c1-19-10-14-33(15-11-19)13-3-12-31-28(34)21-5-2-4-20(16-21)27-9-7-23(36-27)18-25-24-17-22(30)6-8-26(24)32-29(25)35/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,34)(H,32,35)/b25-18+
InChIKeyKVKACPLVCWQOLH-XIEYBQDHSA-N
MW504.03 g/mol
LogP5.94
Rot. Bonds7

About 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide

3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 59190107) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
PubChem CID59190107
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
SMILESCC1CCN(CCCNC(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIInChI=1S/C29H30ClN3O3/c1-19-10-14-33(15-11-19)13-3-12-31-28(34)21-5-2-4-20(16-21)27-9-7-23(36-27)18-25-24-17-22(30)6-8-26(24)32-29(25)35/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,34)(H,32,35)/b25-18+
InChIKeyKVKACPLVCWQOLH-XIEYBQDHSA-N
XLogP5.94
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The IUPAC name of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (CID 59190107) is 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is CC1CCN(CCCNC(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1.
What is the InChIKey of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The InChIKey is KVKACPLVCWQOLH-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-19-10-14-33(15-11-19)13-3-12-31-28(34)21-5-2-4-20(16-21)27-9-7-23(36-27)18-25-24-17-22(30)6-8-26(24)32-29(25)35/h2,4-9,16-19H,3,10-15H2,1H3,(H,31,34)(H,32,35)/b25-18+.
What are the key properties of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 504.03 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 59190107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).