2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C23H22ClN3O3 — CID 21370038

IUPAC2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc21
InChIInChI=1S/C23H22ClN3O3/c1-30-10-4-9-25-22(28)14-27-13-15(17-5-2-3-6-21(17)27)11-19-18-8-7-16(24)12-20(18)26-23(19)29/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,28)(H,26,29)/b19-11+
InChIKeyWOXXZWWDYJFSKG-YBFXNURJSA-N
MW423.90 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 21370038) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID21370038
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc21
InChIInChI=1S/C23H22ClN3O3/c1-30-10-4-9-25-22(28)14-27-13-15(17-5-2-3-6-21(17)27)11-19-18-8-7-16(24)12-20(18)26-23(19)29/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,28)(H,26,29)/b19-11+
InChIKeyWOXXZWWDYJFSKG-YBFXNURJSA-N
XLogP3.94
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'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 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 21370038) is 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is WOXXZWWDYJFSKG-YBFXNURJSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-30-10-4-9-25-22(28)14-27-13-15(17-5-2-3-6-21(17)27)11-19-18-8-7-16(24)12-20(18)26-23(19)29/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,28)(H,26,29)/b19-11+.
What are the key properties of 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 21370038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).