N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide

C26H21ClN4O3 — CID 3958131

IUPACN-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3/c27-18-7-9-19(10-8-18)29-22(32)14-30-13-17(20-3-1-2-4-21(20)30)12-28-31-25(33)23-15-5-6-16(11-15)24(23)26(31)34/h1-10,12-13,15-16,23-24H,11,14H2,(H,29,32)
InChIKeyLCWZWVFXINUSRI-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.07
Rot. Bonds5

About N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide

N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide (PubChem CID 3958131) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
PubChem CID3958131
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC NameN-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3/c27-18-7-9-19(10-8-18)29-22(32)14-30-13-17(20-3-1-2-4-21(20)30)12-28-31-25(33)23-15-5-6-16(11-15)24(23)26(31)34/h1-10,12-13,15-16,23-24H,11,14H2,(H,29,32)
InChIKeyLCWZWVFXINUSRI-UHFFFAOYSA-N
XLogP4.07
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
CID 4001596
(1S,2S,6R,7S)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22525385
(1R,2S,6S,7R)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160787
(1R,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558969
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557
2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 5017396
(1R,2S,6R,7R)-4-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413737
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063
(1R,2S,6R,7R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98101385
N-(4-chlorophenyl)-2-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 73346537

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide (CID 3958131) is N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide is O=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide?
The InChIKey is LCWZWVFXINUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c27-18-7-9-19(10-8-18)29-22(32)14-30-13-17(20-3-1-2-4-21(20)30)12-28-31-25(33)23-15-5-6-16(11-15)24(23)26(31)34/h1-10,12-13,15-16,23-24H,11,14H2,(H,29,32).
What are the key properties of N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide?
N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide has a molecular weight of 472.93 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide is sourced from PubChem (CID 3958131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).