N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide

C20H16N4O3 — CID 177373754

IUPACN-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=Cc2ncc[nH]2)C(=O)N3)c1
InChIInChI=1S/C20H16N4O3/c1-27-14-4-2-3-12(9-14)19(25)23-13-5-6-17-15(10-13)16(20(26)24-17)11-18-21-7-8-22-18/h2-11H,1H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyZOMNNOFYLAXQQI-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.16
Rot. Bonds4

About N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide

N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide (PubChem CID 177373754) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide
PubChem CID177373754
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC NameN-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=Cc2ncc[nH]2)C(=O)N3)c1
InChIInChI=1S/C20H16N4O3/c1-27-14-4-2-3-12(9-14)19(25)23-13-5-6-17-15(10-13)16(20(26)24-17)11-18-21-7-8-22-18/h2-11H,1H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyZOMNNOFYLAXQQI-UHFFFAOYSA-N
XLogP3.16
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide?
The IUPAC name of N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide (CID 177373754) is N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc3c(c2)C(=Cc2ncc[nH]2)C(=O)N3)c1.
What is the InChIKey of N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide?
The InChIKey is ZOMNNOFYLAXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-27-14-4-2-3-12(9-14)19(25)23-13-5-6-17-15(10-13)16(20(26)24-17)11-18-21-7-8-22-18/h2-11H,1H3,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide?
N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide has a molecular weight of 360.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-methoxybenzamide is sourced from PubChem (CID 177373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).